NPs Basic Information
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Name |
(1aS,4aS,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
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| Molecular Formula | C15H24 | |
| IUPAC Name* |
(1aS,4aS,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
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| SMILES |
CC1CC[C@H]2[C@H]1[C@@H]3[C@@H](C3(C)C)CCC2=C
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| InChI |
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10?,11-,12+,13+,14+/m1/s1
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| InChIKey |
ITYNGVSTWVVPIC-XBIUQDLISA-N
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| Synonyms |
Aromadendrene
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| CAS | NA | |
| PubChem CID | 91746456 | |
| 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: | 4.7 |
| 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: | 0.496 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.502 | MDCK Permeability: | 0.00001860 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.841 |
| 30% Bioavailability (F30%): | 0.057 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.496 | Plasma Protein Binding (PPB): | 86.42% |
| Volume Distribution (VD): | 1.396 | Fu: | 12.06% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.78 | CYP1A2-substrate: | 0.641 |
| CYP2C19-inhibitor: | 0.305 | CYP2C19-substrate: | 0.881 |
| CYP2C9-inhibitor: | 0.367 | CYP2C9-substrate: | 0.207 |
| CYP2D6-inhibitor: | 0.035 | CYP2D6-substrate: | 0.54 |
| CYP3A4-inhibitor: | 0.197 | CYP3A4-substrate: | 0.443 |
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ADMET: Excretion
| Clearance (CL): | 12.258 | Half-life (T1/2): | 0.082 |
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ADMET: Toxicity
| hERG Blockers: | 0.073 | Human Hepatotoxicity (H-HT): | 0.298 |
| Drug-inuced Liver Injury (DILI): | 0.439 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.821 | Maximum Recommended Daily Dose: | 0.657 |
| Skin Sensitization: | 0.345 | Carcinogencity: | 0.082 |
| Eye Corrosion: | 0.495 | Eye Irritation: | 0.183 |
| Respiratory Toxicity: | 0.976 |
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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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