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Name |
1R,3R,6S,7R,10S-7-isopropyl-4,10-dimethylbicyclo[4.4.0]dec-4-en-3,10-diol
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Molecular Formula | C20H30O2 | |
IUPAC Name* |
7-hydroxy-4,9,14,15,15-pentamethyltetracyclo[10.3.1.01,10.05,8]hexadec-4-en-12-one
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SMILES |
CC1=C2C(O)CC2(C)C2CC3C(=O)CC(C)C2(CC1)C3(C)C
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InChI |
InChI=1S/C20H30O2/c1-11-6-7-20-12(2)8-14(21)13(18(20,3)4)9-16(20)19(5)10-15(22)17(11)19/h12-13,15-16,22H,6-10H2,1-5H3/t12-,13-,15+,16+,19+,20?/m0/s1
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InChIKey |
SBZYGPIAACDONF-COTFQTRDSA-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: | 4.1 |
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: | 0.657 |
Caco-2 Permeability: | -4.799 | MDCK Permeability: | 0.00002030 |
Pgp-inhibitor: | 0.028 | Pgp-substrate: | 0.003 |
Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.156 |
30% Bioavailability (F30%): | 0.016 |
Blood-Brain-Barrier Penetration (BBB): | 0.985 | Plasma Protein Binding (PPB): | 88.90% |
Volume Distribution (VD): | 1.101 | Fu: | 8.75% |
CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.372 |
CYP2C19-inhibitor: | 0.078 | CYP2C19-substrate: | 0.919 |
CYP2C9-inhibitor: | 0.16 | CYP2C9-substrate: | 0.71 |
CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.437 |
CYP3A4-inhibitor: | 0.156 | CYP3A4-substrate: | 0.364 |
Clearance (CL): | 15.714 | Half-life (T1/2): | 0.055 |
hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.28 |
Drug-inuced Liver Injury (DILI): | 0.046 | AMES Toxicity: | 0.024 |
Rat Oral Acute Toxicity: | 0.704 | Maximum Recommended Daily Dose: | 0.435 |
Skin Sensitization: | 0.032 | Carcinogencity: | 0.206 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.041 |
Respiratory Toxicity: | 0.555 |