NPs Basic Information
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Name |
1,2,4a,5,6,8a-Hexahydro-1-isopropyl-4,7-dimethylnaphthalene
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| Molecular Formula | C15H24 | |
| IUPAC Name* |
4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene
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| SMILES |
CC1=CC2C(CC1)C(=CCC2C(C)C)C
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| InChI |
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3
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| InChIKey |
QMAYBMKBYCGXDH-UHFFFAOYSA-N
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| Synonyms |
1,2,4a,5,6,8a-Hexahydro-1-isopropyl-4,7-dimethylnaphthalene; 483-75-0; .alpha.-Amorphene; .alpha.-Muurolene; (+)-alpha-muurolene; 1.Xi.,6.xi.,7.xi.-Cadina-4,9-diene; 1-Isopropyl-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene; 1,5-Cadinadiene; 4,9-Cadinadiene; EINECS 207-598-4; Amorphene, .alpha.; Muurola-4,9-diene; 7-epi-.alpha.-Cadinene; DTXSID30864233; 4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene; Naphthalene, 1,2,4a,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, [1S-(1.alpha.,4a.beta.,8a.alpha.)]-; FT-0778162; 1-isopropyl-4,7-dimethyl-1,2,4a,5,6,8a-hexahydro-naphthalene; 4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene; Naphthalene, 1,2,4a,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-; (1R,4aS,8aR)-1-Isopropyl-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene; Naphthalene, 1,2,4a,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1.alpha.,4a.alpha.,8a.alpha.)-
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| CAS | 483-75-0 | |
| PubChem CID | 101708 | |
| 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: | 4.1 |
| 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: | 0.524 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.354 | MDCK Permeability: | 0.00001160 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.769 |
| 30% Bioavailability (F30%): | 0.868 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.524 | Plasma Protein Binding (PPB): | 97.58% |
| Volume Distribution (VD): | 5.964 | Fu: | 2.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.386 | CYP1A2-substrate: | 0.588 |
| CYP2C19-inhibitor: | 0.324 | CYP2C19-substrate: | 0.928 |
| CYP2C9-inhibitor: | 0.592 | CYP2C9-substrate: | 0.597 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.278 |
| CYP3A4-inhibitor: | 0.391 | CYP3A4-substrate: | 0.532 |
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ADMET: Excretion
| Clearance (CL): | 13.464 | Half-life (T1/2): | 0.048 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.349 |
| Drug-inuced Liver Injury (DILI): | 0.285 | AMES Toxicity: | 0.02 |
| Rat Oral Acute Toxicity: | 0.149 | Maximum Recommended Daily Dose: | 0.117 |
| Skin Sensitization: | 0.056 | Carcinogencity: | 0.197 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.2 |
| Respiratory Toxicity: | 0.079 |
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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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