NPs Basic Information
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Name |
(Z)-alpha-Bisabolene
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| Molecular Formula | C15H24 | |
| IUPAC Name* |
1-methyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexene
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| SMILES |
CC1=CCC(CC1)/C(=C\CC=C(C)C)/C
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| InChI |
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-
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| InChIKey |
YHBUQBJHSRGZNF-AUWJEWJLSA-N
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| Synonyms |
(Z)-alpha-Bisabolene; alpha-Bisabolene; cis-alpha-Bisabolene; cis-.alpha.-Bisabolene; (E)-.alpha.-bisabolene; 29837-07-8; .alpha.-Bisabolene; 1,8,12-Bisabolatriene; 2,5-Heptadiene, 2-methyl-6-(4-methyl-3-cyclohexen-1-yl)-, (Z)-; 4-[(1Z)-1,5-Dimethyl-1,4-hexadienyl]-1-methyl-1-cyclohexene; Cyclohexene, 4-((1Z)-1,5-dimethyl-1,4-hexadien-1-yl)-1-methyl-; 6-Methyl-2-(4-methylcyclohex-3-enyl)hept-2,5-diene; 17627-44-0; (9Z)-bisabola-4,7(11),9-triene 4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene; trans-.alpha.-Bisabolene; (Z)-.alpha.-Bisabolene; bisabola-4,7(11),9-triene; Cyclohexene, 4-(1,5-dimethyl-1,4-hexadienyl)-1-methyl-, (Z)-; Cyclohexene, 4-[(1Z)-1,5-dimethyl-1,4-hexadien-1-yl]-1-methyl-; a-Limene; a-Bisabolene?; .alpha.-Bisabolene (Z); 2,7,10-Bisabolatriene; 4-(1,5-dimethylhexa-1,4-dien-1-yl)-1-methylcyclohexene; 2,5-Heptadiene, 2-methyl-6-(4-methyl-3-cyclohexen-1-yl)-, (E)-; CHEBI:49241; FEMA 3331; DTXSID601037278; (9Z)-bisabola-4,7(11),9-triene; LMPR0103060006; Q27121555; 4-(1,5-Dimethyl-1,4-hexadienyl)-1-methyl-cyclohexene; 1-methyl-4-(1,5-dimethyl-(z)-1,4-hexadienyl)-cyclohexene; 1-Methyl-4-(6-methylhepta-2,5-dien-2-yl)cyclohex-1-ene; 4-(1,5-Dimethyl-1,4-hexadien-1-yl)-1-methyl-Cyclohexene; 4-(1,5-Dimethyl-1,4-hexadienyl)-1-methylcyclohexene, 9CI; 4-[(1Z)-1,5-dimethyl-hexa-1,4-dienyl]-1-methyl-cyclohexene; 4-((1Z)-1,5-Dimethyl-1,4-hexadien-1-yl)-1-methyl-cyclohexene; 4-[(1E)-1,5-Dimethyl-1,4-hexadienyl]-1-methyl-1-cyclohexene; 4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene; Cyclohexene, 4-[(1E)-1,5-dimethyl-1,4-hexadienyl]-1-methyl-
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| CAS | 29837-07-8 | |
| PubChem CID | 5352653 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 204.35 | ALogp: | 5.2 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.542 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.486 | MDCK Permeability: | 0.00001910 |
| Pgp-inhibitor: | 0.139 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.952 |
| 30% Bioavailability (F30%): | 0.989 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.403 | Plasma Protein Binding (PPB): | 98.79% |
| Volume Distribution (VD): | 5.403 | Fu: | 1.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.901 | CYP1A2-substrate: | 0.441 |
| CYP2C19-inhibitor: | 0.588 | CYP2C19-substrate: | 0.756 |
| CYP2C9-inhibitor: | 0.456 | CYP2C9-substrate: | 0.884 |
| CYP2D6-inhibitor: | 0.28 | CYP2D6-substrate: | 0.738 |
| CYP3A4-inhibitor: | 0.342 | CYP3A4-substrate: | 0.24 |
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ADMET: Excretion
| Clearance (CL): | 16.173 | Half-life (T1/2): | 0.254 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.93 |
| Drug-inuced Liver Injury (DILI): | 0.04 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.013 | Maximum Recommended Daily Dose: | 0.12 |
| Skin Sensitization: | 0.935 | Carcinogencity: | 0.842 |
| Eye Corrosion: | 0.349 | Eye Irritation: | 0.952 |
| Respiratory Toxicity: | 0.346 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
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