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Name |
(5aR,9aS,9bR)-1-methoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran
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Molecular Formula | C16H26O2 | |
IUPAC Name* |
(5aR,9aS,9bR)-1-methoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran
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SMILES |
C[C@]12CCCC([C@H]1CC=C3[C@@H]2C(OC3)OC)(C)C
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InChI |
InChI=1S/C16H26O2/c1-15(2)8-5-9-16(3)12(15)7-6-11-10-18-14(17-4)13(11)16/h6,12-14H,5,7-10H2,1-4H3/t12-,13-,14?,16+/m1/s1
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InChIKey |
ZRMYQEWJUHSZKS-UNCXVQOASA-N
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Synonyms |
Methyl isodrimeninol; 442851-27-6
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CAS | NA | |
PubChem CID | 129316656 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 250.38 | ALogp: | 3.7 |
HBD: | 0 | HBA: | 2 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 18.5 | Aromatic Rings: | 3 |
Heavy Atoms: | 18 | QED Weighted: | 0.64 |
Caco-2 Permeability: | -4.497 | MDCK Permeability: | 0.00002190 |
Pgp-inhibitor: | 0.016 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.979 |
30% Bioavailability (F30%): | 0.807 |
Blood-Brain-Barrier Penetration (BBB): | 0.167 | Plasma Protein Binding (PPB): | 86.94% |
Volume Distribution (VD): | 2.017 | Fu: | 21.51% |
CYP1A2-inhibitor: | 0.029 | CYP1A2-substrate: | 0.802 |
CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.878 |
CYP2C9-inhibitor: | 0.144 | CYP2C9-substrate: | 0.055 |
CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.422 |
CYP3A4-inhibitor: | 0.112 | CYP3A4-substrate: | 0.221 |
Clearance (CL): | 7.73 | Half-life (T1/2): | 0.12 |
hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.085 |
Drug-inuced Liver Injury (DILI): | 0.134 | AMES Toxicity: | 0.006 |
Rat Oral Acute Toxicity: | 0.058 | Maximum Recommended Daily Dose: | 0.269 |
Skin Sensitization: | 0.248 | Carcinogencity: | 0.098 |
Eye Corrosion: | 0.476 | Eye Irritation: | 0.929 |
Respiratory Toxicity: | 0.921 |