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Name |
4,5-di-epi-Aristolochene
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Molecular Formula | C15H24 | |
IUPAC Name* |
(4S,4aR)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
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SMILES |
C[C@H]1CCCC2=CCC(C[C@]12C)C(=C)C
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InChI |
InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13?,15+/m0/s1
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InChIKey |
YONHOSLUBQJXPR-RMTCENKZSA-N
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Synonyms |
4,5-di-epi-Aristolochene; (1R,10S)-1,10-Dimethyl-3-isopropenylbicyclo[4.4.0]deca-5-ene
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CAS | NA | |
PubChem CID | 6429376 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 204.35 | ALogp: | 5.2 |
HBD: | 0 | HBA: | 0 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
Heavy Atoms: | 15 | QED Weighted: | 0.518 |
Caco-2 Permeability: | -4.431 | MDCK Permeability: | 0.00001180 |
Pgp-inhibitor: | 0.523 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.829 |
30% Bioavailability (F30%): | 0.283 |
Blood-Brain-Barrier Penetration (BBB): | 0.85 | Plasma Protein Binding (PPB): | 90.25% |
Volume Distribution (VD): | 2.715 | Fu: | 5.93% |
CYP1A2-inhibitor: | 0.515 | CYP1A2-substrate: | 0.738 |
CYP2C19-inhibitor: | 0.284 | CYP2C19-substrate: | 0.894 |
CYP2C9-inhibitor: | 0.232 | CYP2C9-substrate: | 0.715 |
CYP2D6-inhibitor: | 0.287 | CYP2D6-substrate: | 0.911 |
CYP3A4-inhibitor: | 0.672 | CYP3A4-substrate: | 0.271 |
Clearance (CL): | 8.108 | Half-life (T1/2): | 0.089 |
hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.402 |
Drug-inuced Liver Injury (DILI): | 0.052 | AMES Toxicity: | 0.009 |
Rat Oral Acute Toxicity: | 0.012 | Maximum Recommended Daily Dose: | 0.658 |
Skin Sensitization: | 0.488 | Carcinogencity: | 0.821 |
Eye Corrosion: | 0.516 | Eye Irritation: | 0.935 |
Respiratory Toxicity: | 0.768 |