NPs Basic Information
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Name |
alpha-Selinene
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| Molecular Formula | C15H24 | |
| IUPAC Name* |
(3R,4aR,8aR)-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([C@H]1C[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-/m1/s1
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| InChIKey |
OZQAPQSEYFAMCY-QLFBSQMISA-N
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| Synonyms |
ALPHA-SELINENE; 473-13-2; Eudesma-3,11-diene; alpha-Selinine; 99ZHA8F274; (2R-(2alpha,4aalpha,8abeta))-1,2,3,4,4a,5,6,8a-Octahydro-4a,8-dimethyl-2-(1-methylethenyl)naphthalene; (2R,4aR,8aR)-4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene; (3R,4aR,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene; 2-Isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene; alpha-celinene; UNII-99ZHA8F274; SELINA-3,11-DIENE; (-)-.ALPHA.-SELINENE; CHEBI:59961; DTXSID50963792; .ALPHA.-SELINENE, (-)-; Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(1-methylethenyl)-, (2R-(2alpha,4aalpha,8abeta))-; XS174882; C22044; Q7448480; (2R-(2.ALPHA.,4A.ALPHA.,8A.BETA.))-1,2,3,4,4A,5,6,8A-OCTAHYDRO-4A,8-DIMETHYL-2-(1-METHYLETHENYL)NAPHTHALENE; NAPHTHALENE, 1,2,3,4,4A,5,6,8A-OCTAHYDRO-4A,8-DIMETHYL-2-(1-METHYLETHENYL)-, (2R,4AR,8AR)-
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| CAS | 473-13-2 | |
| PubChem CID | 10856614 | |
| 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: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.518 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.536 | MDCK Permeability: | 0.00001790 |
| Pgp-inhibitor: | 0.207 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.929 |
| 30% Bioavailability (F30%): | 0.943 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.06 | Plasma Protein Binding (PPB): | 95.71% |
| Volume Distribution (VD): | 2.375 | Fu: | 2.79% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.527 | CYP1A2-substrate: | 0.538 |
| CYP2C19-inhibitor: | 0.343 | CYP2C19-substrate: | 0.904 |
| CYP2C9-inhibitor: | 0.216 | CYP2C9-substrate: | 0.461 |
| CYP2D6-inhibitor: | 0.061 | CYP2D6-substrate: | 0.768 |
| CYP3A4-inhibitor: | 0.47 | CYP3A4-substrate: | 0.301 |
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ADMET: Excretion
| Clearance (CL): | 11.037 | Half-life (T1/2): | 0.141 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.279 |
| Drug-inuced Liver Injury (DILI): | 0.046 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.016 | Maximum Recommended Daily Dose: | 0.235 |
| Skin Sensitization: | 0.583 | Carcinogencity: | 0.138 |
| Eye Corrosion: | 0.967 | Eye Irritation: | 0.978 |
| Respiratory Toxicity: | 0.107 |
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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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