NPs Basic Information
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Name |
Thujopsene
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| Molecular Formula | C15H24 | |
| IUPAC Name* |
(1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,5,6,7-hexahydrocyclopropa[j]naphthalene
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| SMILES |
CC1=CC[C@@]2(CCCC([C@]23[C@H]1C3)(C)C)C
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| InChI |
InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m0/s1
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| InChIKey |
WXQGPFZDVCRBME-QEJZJMRPSA-N
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| Synonyms |
Thujopsene; (-)-Thujopsene; 470-40-6; WIDDRENE; Thujopsene, (-)-; Sesquichamene; cis-Thujopsene; E116U47P7N; (1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,5,6,7-hexahydrocyclopropa[j]naphthalene; cis-(-)-Thujopsene; Thujopsen; Cyclopropa(d)naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, (1aS,4aS,8aS)-; UNII-E116U47P7N; NSC-44707; (-)-widdrene; EINECS 207-426-8; NSC 44707; THUJOPSENE [MI]; CHEBI:9578; CYCLOPROPA(D)NAPHTHALENE, 1,1A,4,4A,5,6,7,8-OCTAHYDRO-2,4A,8,8-TETRAMETHYL-, (1AS-(1A.ALPHA.,4A.BETA.,8AR*))-; ZINC8234295; AKOS015914102; LMPR0103860001; (-)-Thujopsene, >=97.0% (GC); C09740; A827133; Q15269711; (1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,4a,5,6,7,8-octahydrocyclopropa[d]naphthalene; (1AS-(1aalpha,4abeta,8aR*))-1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethylcyclopropa(d)naphthalene; Cyclopropa(D)Naphthalene, 1,1A,4,4A,5,6,7,8-Octahydro-2,4A,8,8-Tetramethyl-, (1As,4As,8As)
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| CAS | 470-40-6 | |
| PubChem CID | 442402 | |
| 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: | 4.8 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 15 | QED Weighted: | 0.485 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.58 | MDCK Permeability: | 0.00001740 |
| Pgp-inhibitor: | 0.032 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.92 |
| 30% Bioavailability (F30%): | 0.953 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.125 | Plasma Protein Binding (PPB): | 91.79% |
| Volume Distribution (VD): | 2.292 | Fu: | 9.75% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.638 | CYP1A2-substrate: | 0.606 |
| CYP2C19-inhibitor: | 0.487 | CYP2C19-substrate: | 0.924 |
| CYP2C9-inhibitor: | 0.288 | CYP2C9-substrate: | 0.318 |
| CYP2D6-inhibitor: | 0.078 | CYP2D6-substrate: | 0.229 |
| CYP3A4-inhibitor: | 0.788 | CYP3A4-substrate: | 0.48 |
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ADMET: Excretion
| Clearance (CL): | 17.875 | Half-life (T1/2): | 0.058 |
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ADMET: Toxicity
| hERG Blockers: | 0.111 | Human Hepatotoxicity (H-HT): | 0.492 |
| Drug-inuced Liver Injury (DILI): | 0.037 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.601 | Maximum Recommended Daily Dose: | 0.684 |
| Skin Sensitization: | 0.537 | Carcinogencity: | 0.933 |
| Eye Corrosion: | 0.811 | Eye Irritation: | 0.87 |
| Respiratory Toxicity: | 0.95 |
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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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