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Name |
Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(1-methylethenyl)-, [2R-(2alpha,4aalpha,8abeta)]-
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Molecular Formula | C15H24 | |
IUPAC Name* |
(3S,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
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SMILES |
CC1=CCC[C@@]2(C1C[C@H](CC2)C(=C)C)C
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InChI |
InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14?,15-/m0/s1
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InChIKey |
OZQAPQSEYFAMCY-LWEDLAQUSA-N
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Synonyms |
.alpha.-Selinene; Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(1-methylethenyl)-, [2R-(2.alpha.,4a.alpha.,8a.beta.)]-; 2-Isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene #
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CAS | NA | |
PubChem CID | 6432455 | |
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: | -4.5 | MDCK Permeability: | 0.00001340 |
Pgp-inhibitor: | 0.017 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.924 |
30% Bioavailability (F30%): | 0.521 |
Blood-Brain-Barrier Penetration (BBB): | 0.674 | Plasma Protein Binding (PPB): | 94.05% |
Volume Distribution (VD): | 4.05 | Fu: | 4.71% |
CYP1A2-inhibitor: | 0.451 | CYP1A2-substrate: | 0.75 |
CYP2C19-inhibitor: | 0.424 | CYP2C19-substrate: | 0.896 |
CYP2C9-inhibitor: | 0.314 | CYP2C9-substrate: | 0.69 |
CYP2D6-inhibitor: | 0.048 | CYP2D6-substrate: | 0.898 |
CYP3A4-inhibitor: | 0.475 | CYP3A4-substrate: | 0.29 |
Clearance (CL): | 10.527 | Half-life (T1/2): | 0.068 |
hERG Blockers: | 0.041 | Human Hepatotoxicity (H-HT): | 0.431 |
Drug-inuced Liver Injury (DILI): | 0.068 | AMES Toxicity: | 0.011 |
Rat Oral Acute Toxicity: | 0.019 | Maximum Recommended Daily Dose: | 0.547 |
Skin Sensitization: | 0.665 | Carcinogencity: | 0.349 |
Eye Corrosion: | 0.942 | Eye Irritation: | 0.975 |
Respiratory Toxicity: | 0.292 |