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Name |
harzianol A
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Molecular Formula | C20H30O2 | |
IUPAC Name* |
11-hydroxy-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-en-6-one
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SMILES |
CC1=C2C(=O)CC2(C)C2CC3(O)CCC(C)C2(CC1)C3(C)C
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InChI |
InChI=1S/C20H30O2/c1-12-6-9-20-13(2)7-8-19(22,17(20,3)4)11-15(20)18(5)10-14(21)16(12)18/h13,15,22H,6-11H2,1-5H3/t13-,15+,18+,19-,20-/m1/s1
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InChIKey |
DBUYMFJNUZRYFK-CAHYCAQDSA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 302.46 | ALogp: | 4.3 |
HBD: | 1 | HBA: | 2 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 37.3 | Aromatic Rings: | 4 |
Heavy Atoms: | 22 | QED Weighted: | 0.696 |
Caco-2 Permeability: | -4.871 | MDCK Permeability: | 0.00001800 |
Pgp-inhibitor: | 0.722 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.003 |
30% Bioavailability (F30%): | 0.198 |
Blood-Brain-Barrier Penetration (BBB): | 0.374 | Plasma Protein Binding (PPB): | 91.31% |
Volume Distribution (VD): | 0.785 | Fu: | 11.46% |
CYP1A2-inhibitor: | 0.038 | CYP1A2-substrate: | 0.649 |
CYP2C19-inhibitor: | 0.274 | CYP2C19-substrate: | 0.918 |
CYP2C9-inhibitor: | 0.268 | CYP2C9-substrate: | 0.169 |
CYP2D6-inhibitor: | 0.214 | CYP2D6-substrate: | 0.574 |
CYP3A4-inhibitor: | 0.69 | CYP3A4-substrate: | 0.529 |
Clearance (CL): | 17.509 | Half-life (T1/2): | 0.076 |
hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.469 |
Drug-inuced Liver Injury (DILI): | 0.045 | AMES Toxicity: | 0.025 |
Rat Oral Acute Toxicity: | 0.244 | Maximum Recommended Daily Dose: | 0.872 |
Skin Sensitization: | 0.13 | Carcinogencity: | 0.611 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.024 |
Respiratory Toxicity: | 0.969 |