Compounds | Physicochemical Properties | Lipophilicity | Water Solubility | Pharmacokinetics | Drug likeness | Medicinal Chemistry |
---|---|---|---|---|---|---|
6-Caffeoylsucrose | Formula: C21H28O14 Molecular weight: 504.44 g/mol Num. heavy atoms: 35 Num. arom. heavy atoms: 6 Fraction Csp3: 0.57 Num. rotatable bonds: 9 Num. H-bond acceptors: 14 Num. H-bond donors:9 Molar Refractivity: 111.55 TPSA: 236.06 | Log Po/w (iLOGP): 1.77 Log Po/w (XLOGP3): -2.30 Log Po/w (WLOGP): -3.83 Log Po/w (MLOGP): -3.59 Log Po/w (SILICOS-IT): -2.65 Consensus Log Po/w: -2.12 | Log S (ESOL): -1.05 Solubility: 4.48e + 01 mg/ml; 8.88e-02 mol/l Class: Very soluble Log S (Ali): -2.12 Solubility: 3.81e + 00 mg/ml; 7.56e-03 mol/l Class: Soluble Log S (SILICOS-IT): 2.10 Solubility: 6.39e + 04 mg/ml; 1.27e + 02 mol/l Class: Soluble | GI absorption: Low BBB permeant: No P-gp substrate: No CYP1A2 inhibitor: No CYP2C19 inhibitor: No CYP2C9 inhibitor: No CYP2D6 inhibitor: No CYP3A4 inhibitor: No Log Kp (skin permeation): -11.01 cm/s | Lipinski: No; 3 violations: MW > 500, NorO > 10, NHorOH > 5 Ghose: No; 2 violations: MW > 480, WLOGP < -0.4 Veber: No; 1 violation: TPSA > 140 Egan: No; 1 violation: TPSA > 131.6 Muegge: No; 4 violations: XLOGP3 < -2, TPSA > 150, H-acc > 10, H-don > 5 Bioavailability Score: 0.17 | PAINS: 1 alert: catechol_A Brenk: 2 alerts: catechol, michael_acceptor_1 Leadlikeness: No; 2 violations: MW > 350, Rotors > 7 Synthetic accessibility: 5.56 |
N-Acetyldehydroanonaine | Formula: C19H15NO3 SMolecular weight: 305.33 g/mol Num. heavy atoms: 23 Num. arom. heavy atoms: 14 Fraction Csp3: 0.21 Num. rotatable bonds: 1 Num. H-bond acceptors: 3 Num. H-bond donors: 0 Molar Refractivity: 92.52 TPSA: 38.77 | Log Po/w (iLOGP): 2.93 Log Po/w (XLOGP3): 3.63 Log Po/w (WLOGP): 3.25 Log Po/w (MLOGP): 2.89 Log Po/w (SILICOS-IT): 3.88 Consensus Log Po/w: 3.32 | Log S (ESOL): -4.40 Solubility: 1.20e-02 mg/ml; 3.94e-05 mol/l Class: Moderately soluble Log S (Ali): -4.13 Solubility: 2.25e-02 mg/ml; 7.38e-05 mol/l Class: Moderately soluble Log S (SILICOS-IT): -5.71 Solubility: 5.94e-04 mg/ml; 1.95e-06 mol/l Class: Moderately soluble | GI absorption: High BBB permeant: Yes P-gp substrate: Yes CYP1A2 inhibitor: Yes CYP2C19 inhibitor: Yes CYP2C9 inhibitor: Yes CYP2D6 inhibitor: No CYP3A4 inhibitor: Yes Log Kp (skin permeation): -5.59 cm/s | Lipinski: Yes; 0 violation Ghose: Yes Veber: Yes Egan: Yes Muegge: Yes Bioavailability Score: 0.55 | PAINS: 0 alert Brenk: 1 alert: polycyclic_aromatic_hydrocarbon_3 Leadlikeness: No; 1 violation: XLOGP3 > 3.5 Synthetic accessibility: 2.53 |
Bryaflavan | Formula: C17H18O6 Molecular weight: 318.32Â g/mol Num. heavy atoms: 23 Num. arom. heavy atoms: 12 Fraction Csp3: 0.29 Num. rotatable bonds: 3 Num. H-bond acceptors: 6 Num. H-bond donors:3 Molar Refractivity: 84.13 TPSA: 88.38 | Log Po/w (iLOGP): 2.43 Log Po/w (XLOGP3): 2.55 Log Po/w (WLOGP): 2.54 Log Po/w (MLOGP): 1.00 Log Po/w (SILICOS-IT): 2.44 Consensus Log Po/w: 2.19 | Log S (ESOL): -3.61 Solubility: 7.85e-02Â mg/ml; 2.47e-04Â mol/l Class: Soluble Log S (Ali): -4.05 Solubility: 2.82e-02Â mg/ml; 8.84e-05Â mol/l Class: Moderately soluble Log S (SILICOS-IT): -3.77 Solubility: 5.47e-02Â mg/ml; 1.72e-04Â mol/l Class: Soluble | GI absorption: High BBB permeant: No P-gp substrate: Yes CYP1A2 inhibitor: Yes CYP2C19 inhibitor: No CYP2C9 inhibitor: No CYP2D6 inhibitor: Yes CYP3A4 inhibitor: Yes Log Kp (skin permeation): -6.43Â cm/s | Lipinski: Yes; 0 violation Ghose: Yes Veber: Yes Egan: Yes Muegge: Yes Bioavailability Score: 0.55 | PAINS: 1 alert: catechol_A Brenk: 1 alert: catechol Leadlikeness: Yes Synthetic accessibility: 3.41 |
Purpuritenin A | Formula: C19H16O3 Molecular weight: 292.33 g/mol Num. heavy atoms: 22 Num. arom. heavy atoms: 15 Fraction Csp3: 0.11 Num. rotatable bonds: 4 Num. H-bond acceptors: 3 Num. H-bond donors: 0 Molar Refractivity: 87.48 TPSA: 39.44 | Log Po/w (iLOGP): 3.14 Log Po/w (XLOGP3): 4.43 Log Po/w (WLOGP): 4.54 Log Po/w (MLOGP): 2.59 Log Po/w (SILICOS-IT): 4.94 Consensus Log Po/w: 3.93 | Log S (ESOL): -4.68 Solubility: 6.05e-03 mg/ml; 2.07e-05 mol/l Class: Moderately soluble Log S (Ali): -4.98 Solubility: 3.09e-03 mg/ml; 1.06e-05 mol/l Class: Moderately soluble Log S (SILICOS-IT): -6.35 Solubility: 1.31e-04 mg/ml; 4.47e-07 mol/l Class: Poorly soluble | GI absorption: High BBB permeant: Yes P-gp substrate: No CYP1A2 inhibitor: Yes CYP2C19 inhibitor: Yes CYP2C9 inhibitor: Yes CYP2D6 inhibitor: No CYP3A4 inhibitor: No Log Kp (skin permeation): -4.94 cm/s | Lipinski: Yes; 0 violation Ghose: Yes Veber: Yes Egan: Yes Muegge: Yes Bioavailability Score: 0.55 | PAINS: 0 alert Brenk: 1 alert: michael_acceptor_1 Leadlikeness: No; 1 violation: XLOGP3 > 3.5 Synthetic accessibility: 3.13 |
3-O-Feruloylquinic acid | Formula: C17H20O9 Molecular weight: 368.34 g/mol Num. heavy atoms: 26 Num. arom. heavy atoms: 6 Fraction Csp3: 0.41 Num. rotatable bonds: 6 Num. H-bond acceptors: 9 Num. H-bond donors: 5 Molar Refractivity: 87.97 TPSA: 153.75 | Log Po/w (iLOGP): 1.47 Log Po/w (XLOGP3): -0.10 Log Po/w (WLOGP): -0.45 Log Po/w (MLOGP): -0.81 Log Po/w (SILICOS-IT): -0.07 Consensus Log Po/w: 0.01: | Log S (ESOL): -1.84 Solubility: 5.38e + 00 mg/ml; 1.46e-02 mol/l Class: Very soluble Log S (Ali): -2.68 Solubility: 7.76e-01 mg/ml; 2.11e-03 mol/l Class: Soluble Log S (SILICOS-IT): -0.29 Solubility: 1.89e + 02 mg/ml; 5.13e-01 mol/l Class: Soluble | GI absorption: Low BBB permeant: No P-gp substrate: No CYP1A2 inhibitor: No CYP2C19 inhibitor: No CYP2C9 inhibitor: No CYP2D6 inhibitor: No CYP3A4 inhibitor: No Log Kp (skin permeation): -8.62 cm/s | Lipinski: Yes; 0 violation Ghose: No; 1 violation: WLOGP < -0.4 Veber: No; 1 violation: TPSA > 140 Egan: No; 1 violation: TPSA > 131.6 Muegge: No; 1 violation: TPSA > 150 Bioavailability Score: 0.11 | PAINS: 0 alert Brenk: 1 alert: michael_acceptor_1 Leadlikeness: No; 1 violation: MW > 350 Synthetic accessibility: 4.25 |
Brosimacutin C | Formula: C20H22O5 Molecular weight: 342.39Â g/mol Num. heavy atoms: 25 Num. arom. heavy atoms: 12 Fraction Csp3: 0.35 Num. rotatable bonds: 4 Num. H-bond acceptors: 5 Num. H-bond donors: 3 Molar Refractivity: 94.94 TPSA: 86.99 | Log Po/w (iLOGP): 2.62 Log Po/w (XLOGP3): 2.75 Log Po/w (WLOGP): 3.18 Log Po/w (MLOGP): 1.63 Log Po/w (SILICOS-IT): 3.62 Consensus Log Po/w: 2.76 | Log S (ESOL): -3.79 Solubility: 5.60e-02Â mg/ml; 1.63e-04Â mol/l Class: Soluble Log S (Ali): -4.23 Solubility: 2.01e-02Â mg/ml; 5.87e-05Â mol/l Class: Moderately soluble Log S (SILICOS-IT): -5.02 Solubility: 3.30e-03Â mg/ml; 9.64e-06Â mol/l Class: Moderately soluble | GI absorption: High BBB permeant: No P-gp substrate: Yes CYP1A2 inhibitor: No CYP2C19 inhibitor: No CYP2C9 inhibitor: No CYP2D6 inhibitor: Yes CYP3A4 inhibitor: No Log Kp (skin permeation): -6.44Â cm/s | Lipinski: Yes; 0 violation Ghose: Yes Veber: Yes Egan: Yes Muegge: Yes Bioavailability Score: 0.55 | PAINS: 0 alert Brenk: 0 alert Leadlikeness: Yes Synthetic accessibility: 3.61 |
Quinic acid | Formula: C7H12O6 Molecular weight: 192.17 g/mol Num. heavy atoms: 13 Num. arom. heavy atoms: 0 Fraction Csp3: 0.86 Num. rotatable bonds: 1 Num. H-bond acceptors: 6 Num. H-bond donors: 5 Molar Refractivity: 40.11 TPSA: 118.22 | Log Po/w (iLOGP): -0.12 Log Po/w (XLOGP3): -2.37 Log Po/w (WLOGP): -2.32 Log Po/w (MLOGP): -2.14 Log Po/w (SILICOS-IT): -1.82 Consensus Log Po/w: -1.75 | Log S (ESOL): 0.53 Solubility: 6.48e + 02 mg/ml; 3.37e + 00 mol/l Class: Highly soluble Log S (Ali): 0.43 Solubility: 5.12e + 02 mg/ml; 2.66e + 00 mol/l Class: Highly soluble Log S (SILICOS-IT): 2.08 Solubility: 2.30e + 04 mg/ml; 1.20e + 02 mol/l Class: Soluble | GI absorption: Low BBB permeant: No P-gp substrate: Yes CYP1A2 inhibitor: No CYP2C19 inhibitor: No CYP2C9 inhibitor: No CYP2D6 inhibitor: No CYP3A4 inhibitor: No Log Kp (skin permeation): -9.15 cm/s | Lipinski: Yes; 0 violation Ghose: No; 1 violation: WLOGP < -0.4 Veber: Yes Egan: Yes Muegge: No; 2 violations: MW < 200, XLOGP3 < -2 Bioavailability Score: 0.56 | PAINS: 0 alert Brenk: 0 alert Leadlikeness: No; 1 violation: MW < 250 Synthetic accessibility: 3.34 |
Murrayazolinine | Formula: C23H27NO2 Molecular weight: 349.47 g/mol Num. heavy atoms: 26 Num. arom. heavy atoms: 13 Fraction Csp3: 0.48 Num. rotatable bonds: 1 Num. H-bond acceptors: 2 Num. H-bond donors: 2 Molar Refractivity: 107.69 TPSA: 45.25 | Log Po/w (iLOGP): 3.42 Log Po/w (XLOGP3): 4.84 Log Po/w (WLOGP): 5.44 Log Po/w (MLOGP): 3.93 Log Po/w (SILICOS-IT): 5.46 Consensus Log Po/w: 4.62 | Log S (ESOL): -5.36 Solubility: 1.53e-03 mg/ml; 4.37e-06 mol/l Class: Moderately soluble Log S (Ali): -5.52 Solubility: 1.05e-03 mg/ml; 2.99e-06 mol/l Class: Moderately soluble Log S (SILICOS-IT): -6.87 Solubility: 4.71e-05 mg/ml; 1.35e-07 mol/l Class: Poorly soluble | GI absorption: High BBB permeant: Yes P-gp substrate: Yes CYP1A2 inhibitor: No CYP2C19 inhibitor: No CYP2C9 inhibitor: No CYP2D6 inhibitor: Yes CYP3A4 inhibitor: No Log Kp (skin permeation): -5.00 cm/s | Lipinski: Yes; 0 violation Ghose: Yes Veber: Yes Egan: Yes Muegge: Yes Bioavailability Score: 0.55 | PAINS: 0 alert Brenk: 0 alert Leadlikeness: No; 1 violation: XLOGP3 > 3.5 Synthetic accessibility: 4.53 |
Rutacultin | Formula: C16H18O4 Molecular weight: 274.31 g/mol Num. heavy atoms: 20 Num. arom. heavy atoms: 10 Fraction Csp3: 0.31 Num. rotatable bonds: 4 Num. H-bond acceptors: 4 Num. H-bond donors: 0 Molar Refractivity: 79.07 TPSA: 48.67 | Log Po/w (iLOGP): 3.25 Log Po/w (XLOGP3): 3.81 Log Po/w (WLOGP): 3.27 Log Po/w (MLOGP): 2.29 Log Po/w (SILICOS-IT): 4.09 Consensus Log Po/w: 3.34 | Log S (ESOL): -4.05 Solubility: 2.46e-02 mg/ml; 8.97e-05 mol/l Class: Moderately soluble Log S (Ali): -4.53 Solubility: 8.15e-03 mg/ml; 2.97e-05 mol/l Class: Moderately soluble Log S (SILICOS-IT): -5.13 Solubility: 2.01e-03 mg/ml; 7.33e-06 mol/l Class: Moderately soluble | GI absorption: High BBB permeant: Yes P-gp substrate: No CYP1A2 inhibitor: Yes CYP2C19 inhibitor: Yes CYP2C9 inhibitor: Yes CYP2D6 inhibitor: No CYP3A4 inhibitor: No Log Kp (skin permeation): -5.27 cm/s | Lipinski: Yes; 0 violation Ghose: Yes Veber: Yes Egan: Yes Muegge: Yes Bioavailability Score: 0.55 | PAINS: 0 alert Brenk: 2 alerts: cumarine, isolated_alkene Leadlikeness: No; 1 violation: XLOGP3 > 3.5 Synthetic accessibility: 3.27 |
Castamollissin | Formula: C20H20O13 Molecular weight: 468.37 g/mol Num. heavy atoms: 33 Num. arom. heavy atoms: 12 Fraction Csp3: 0.30 Num. rotatable bonds: 7 Num. H-bond acceptors: 13 Num. H-bond donors: 8 Molar Refractivity: 105.73 TPSA: 223.67 Å2 | Log Po/w (iLOGP): 0.93 Log Po/w (XLOGP3): -0.87 Log Po/w (WLOGP): -0.93 Log Po/w (MLOGP): -2.37 Log Po/w (SILICOS-IT): -1.34 Consensus Log Po/w: -0.92 | Log S (ESOL): -2.00 Solubility: 4.65e + 00 mg/ml; 9.93e-03 mol/l Class: Soluble Log S (Ali): -3.35 Solubility: 2.11e-01 mg/ml; 4.51e-04 mol/l Class: Soluble Log S (SILICOS-IT): 0.07 Solubility: 5.49e + 02 mg/ml; 1.17e + 00 mol/l Class: Soluble | GI absorption: Low BBB permeant: No P-gp substrate: No CYP1A2 inhibitor: No CYP2C19 inhibitor: No CYP2C9 inhibitor: No CYP2D6 inhibitor: No CYP3A4 inhibitor: No Log Kp (skin permeation): -9.77 cm/s | Lipinski: No; 2 violations: NorO > 10, NHorOH > 5 Ghose: No; 1 violation: WLOGP < -0.4 Veber: No; 1 violation: TPSA > 140 Egan: No; 1 violation: TPSA > 131.6 Muegge: No; 3 violations: TPSA > 150, H-acc > 10, H-don > 5 Bioavailability Score: 0.17 | PAINS: 1 alert: catechol_A Brenk: 2 alerts: aldehyde, catechol Leadlikeness: No; 1 violation: MW > 350 Synthetic accessibility: 4.88 |
9-Acetoxyfukinanolide | Formula: C17H24O4 Molecular weight: 292.37Â g/mol Num. heavy atoms: 21 Num. arom. heavy atoms: 0 Fraction Csp3: 0.76 Num. rotatable bonds: 2 Num. H-bond acceptors: 4 Num. H-bond donors: 0 Molar Refractivity: 79.07 TPSA: 52.60 Ã…2 | Log Po/w (iLOGP): 2.48 Log Po/w (XLOGP3): 2.92 Log Po/w (WLOGP): 2.86 Log Po/w (MLOGP): 2.92 Log Po/w (SILICOS-IT): 3.18 Consensus Log Po/w: 2.87 | Log S (ESOL): -3.36 Solubility: 1.28e-01Â mg/ml; 4.36e-04Â mol/l Class: Soluble Log S (Ali): -3.69 Solubility: 6.03e-02Â mg/ml; 2.06e-04Â mol/l Class: Soluble Log S (SILICOS-IT): -3.35 Solubility: 1.30e-01Â mg/ml; 4.45e-04Â mol/l Class: Soluble | GI absorption: High BBB permeant: Yes P-gp substrate: No CYP1A2 inhibitor: No CYP2C19 inhibitor: No CYP2C9 inhibitor: No CYP2D6 inhibitor: No CYP3A4 inhibitor: No Log Kp (skin permeation): -6.01Â cm/s | Lipinski: Yes; 0 violation Ghose: Yes Veber: Yes Egan: Yes Muegge: Yes Bioavailability Score: 0.55 | PAINS: 0 alert Brenk: 2 alerts: isolated_alkene, more_than_2_esters Leadlikeness: Yes Synthetic accessibility: 4.88 |
Matteucinol | Formula: C18H18O5 Molecular weight: 314.33Â g/mol Num. heavy atoms: 23 Num. arom. heavy atoms: 12 Fraction Csp3: 0.28 Num. rotatable bonds: 2 Num. H-bond acceptors: 5 Num. H-bond donors: 2 Molar Refractivity: 85.97 TPSA: 75.99 Ã…2 | Log Po/w (iLOGP): 2.95 Log Po/w (XLOGP3): 3.45 Log Po/w (WLOGP): 3.11 Log Po/w (MLOGP): 1.44 Log Po/w (SILICOS-IT): 3.58 Consensus Log Po/w: 2.91 | Log S (ESOL): -4.22 Solubility: 1.91e-02Â mg/ml; 6.08e-05Â mol/l Class: Moderately soluble Log S (Ali): -4.73 Solubility: 5.89e-03Â mg/ml; 1.87e-05Â mol/l Class: Moderately soluble Log S (SILICOS-IT): -4.88 Solubility: 4.16e-03Â mg/ml; 1.32e-05Â mol/l Class: Moderately soluble | GI absorption: High BBB permeant: Yes P-gp substrate: No CYP1A2 inhibitor: Yes CYP2C19 inhibitor: Yes CYP2C9 inhibitor: Yes CYP2D6 inhibitor: Yes CYP3A4 inhibitor: Yes Log Kp (skin permeation): -5.77Â cm/s | Lipinski: Yes; 0 violation Ghose: Yes Veber: Yes Egan: Yes Muegge: Yes Bioavailability Score: 0.55 | PAINS: 0 alert Brenk: 0 alert Leadlikeness: Yes Synthetic accessibility: 3.37 |
Kaempferol 3-p-coumarate | Formula: C24H16O8 Molecular weight: 432.38 g/mol Num. heavy atoms: 32 Num. arom. heavy atoms: 22 Fraction Csp3: 0.00 Num. rotatable bonds: 5 Num. H-bond acceptors: 8 Num. H-bond donors: 4 Molar Refractivity: 117.12 TPSA: 137.43 Å2 | Log Po/w (iLOGP): 2.67 Log Po/w (XLOGP3): 4.36 Log Po/w (WLOGP): 3.79 Log Po/w (MLOGP): 1.17 Log Po/w (SILICOS-IT): 3.65 Consensus Log Po/w: 3.13 | Log S (ESOL): -5.45 Solubility: 1.55e-03 mg/ml; 3.58e-06 mol/l Class: Moderately soluble Log S (Ali): -6.96 Solubility: 4.72e-05 mg/ml; 1.09e-07 mol/l Class: Poorly soluble Log S (SILICOS-IT): -6.02 Solubility: 4.16e-04 mg/ml; 9.62e-07 mol/l Class: Poorly soluble | GI absorption: Low BBB permeant: No P-gp substrate: No CYP1A2 inhibitor: No CYP2C19 inhibitor: No CYP2C9 inhibitor: Yes CYP2D6 inhibitor: No CYP3A4 inhibitor: No Log Kp (skin permeation): -5.84 cm/s | Lipinski: Yes; 0 violation Ghose: Yes Veber: Yes Egan: No; 1 violation: TPSA > 131.6 Muegge: Yes Bioavailability Score: 0.55 | PAINS: 0 alert Brenk: 1 alert: michael_acceptor_1 Leadlikeness: No; 2 violations: MW > 350, XLOGP3 > 3.5 Synthetic accessibility: 3.79 |
Isocordoin | Formula: C20H20O3 Molecular weight: 308.37 g/mol Num. heavy atoms: 23 Num. arom. heavy atoms: 12 Fraction Csp3: 0.15 Num. rotatable bonds: 5 Num. H-bond acceptors: 3 Num. H-bond donors: 2 Molar Refractivity: 94.01 TPSA: 57.53 Å22 | Log Po/w (iLOGP): 3.39 Log Po/w (XLOGP3): 5.46 Log Po/w (WLOGP): 4.39 Log Po/w (MLOGP): 3.28 Log Po/w (SILICOS-IT): 4.70 Consensus Log Po/w: 4.24 | Log S (ESOL): -5.25 Solubility: 1.74e-03 mg/ml; 5.65e-06 mol/l Class: Moderately soluble Log S (Ali): -6.43 Solubility: 1.16e-04 mg/ml; 3.76e-07 mol/l Class: Poorly soluble Log S (SILICOS-IT): -5.06 Solubility: 2.70e-03 mg/ml; 8.77e-06 mol/l Class: Moderately soluble | GI absorption: High BBB permeant: Yes P-gp substrate: No CYP1A2 inhibitor: Yes CYP2C19 inhibitor: Yes CYP2C9 inhibitor: Yes CYP2D6 inhibitor: No CYP3A4 inhibitor: Yes Log Kp (skin permeation): -4.30 cm/s | Lipinski: Yes; 0 violation Ghose: Yes Veber: Yes Egan: Yes Muegge: No; 1 violation: XLOGP3 > 5 Bioavailability Score: 0.55 | PAINS: 0 alert Brenk: 2 alerts: isolated_alkene, michael_acceptor_1 Leadlikeness: No; 1 violation: XLOGP3 > 3.5 Synthetic accessibility: 2.99 |
Methylsyringin | Formula: C18H26O9 Molecular weight: 386.39 g/mol Num. heavy atoms: 27 Num. arom. heavy atoms: 6 Fraction Csp3: 0.56 Num. rotatable bonds: 8 Num. H-bond acceptors: 9 Num. H-bond donors: 4 Molar Refractivity: 94.36 TPSA: 127.07 Å2 | Log Po/w (iLOGP): 2.46 Log Po/w (XLOGP3): -0.77 Log Po/w (WLOGP): -0.57 Log Po/w (MLOGP): -1.35 Log Po/w (SILICOS-IT): 0.42 Consensus Log Po/w: 0.04 | Log S (ESOL): -1.39 Solubility: 1.59e + 01 mg/ml; 4.10e-02 mol/l Class: Very soluble Log S (Ali): -1.42 Solubility: 1.47e + 01 mg/ml; 3.80e-02 mol/l Class: Very soluble Log S (SILICOS-IT): -1.03 Solubility: 3.61e + 01 mg/ml; 9.33e-02 mol/l Class: Soluble | GI absorption: High BBB permeant: No P-gp substrate: Yes CYP1A2 inhibitor: No CYP2C19 inhibitor: No CYP2C9 inhibitor: No CYP2D6 inhibitor: No CYP3A4 inhibitor: No Log Kp (skin permeation): -9.20 cm/s | Lipinski: Yes; 0 violation Ghose: No; 1 violation: WLOGP < -0.4 Veber: Yes Egan: Yes Muegge: Yes Bioavailability Score: 0.55 | PAINS: 0 alert Brenk: 0 alert Leadlikeness: No; 2 violations: MW > 350, Rotors > 7 Synthetic accessibility: 4.88 |
Kanzonol E | Formula: C25H24O4 Molecular weight: 388.46 g/mol Num. heavy atoms: 29 Num. arom. heavy atoms: 16 Fraction Csp3: 0.24 Num. rotatable bonds: 3 Num. H-bond acceptors: 4 Num. H-bond donors: 1 Molar Refractivity: 117.78 TPSA: 59.67 Å2 | Log Po/w (iLOGP): 4.24 Log Po/w (XLOGP3): 5.67 Log Po/w (WLOGP): 5.75 Log Po/w (MLOGP): 3.20 Log Po/w (SILICOS-IT): 6.14 Consensus Log Po/w: 5.00 | Log S (ESOL): -6.03 Solubility: 3.62e-04 mg/ml; 9.32e-07 mol/l Class: Poorly soluble Log S (Ali): -6.69 Solubility: 7.97e-05 mg/ml; 2.05e-07 mol/l Class: Poorly soluble Log S (SILICOS-IT): -7.62 Solubility: 9.34e-06 mg/ml; 2.40e-08 mol/l Class: Poorly soluble | GI absorption: High BBB permeant: No P-gp substrate: No CYP1A2 inhibitor: No CYP2C19 inhibitor: Yes CYP2C9 inhibitor: Yes CYP2D6 inhibitor: No CYP3A4 inhibitor: No Log Kp (skin permeation): -4.64 cm/s | Lipinski: Yes; 0 violation Ghose: No; 1 violation: WLOGP > 5.6 Veber: Yes Egan: Yes Muegge: No; 1 violation: XLOGP3 > 5 Bioavailability Score: 0.55 | PAINS: 0 alert Brenk: 1 alert: isolated_alkene Leadlikeness: No; 2 violations: MW > 350, XLOGP3 > 3.5 Synthetic accessibility: 4.14 |