NPs Basic Information
|
Name |
Bipolenin B
|
| Molecular Formula | C17H28O3 | |
| IUPAC Name* |
[(1R,6R,9S)-9-(2-hydroxyethyl)-2,2,6-trimethyl-7-bicyclo[4.2.1]non-7-enyl]methyl acetate
|
|
| SMILES |
CC(=O)OCC1=C[C@@H]2[C@@H]([C@]1(CCCC2(C)C)C)CCO
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|
| InChI |
InChI=1S/C17H28O3/c1-12(19)20-11-13-10-15-14(6-9-18)17(13,4)8-5-7-16(15,2)3/h10,14-15,18H,5-9,11H2,1-4H3/t14-,15+,17-/m0/s1
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|
| InChIKey |
LLLYJWVDWHLDLK-UXLLHSPISA-N
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|
| Synonyms |
Bipolenin B; CHEMBL4459799
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|
| CAS | NA | |
| PubChem CID | 139588089 | |
| ChEMBL ID | CHEMBL4459799 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 280.4 | ALogp: | 3.3 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.623 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.383 | MDCK Permeability: | 0.00001970 |
| Pgp-inhibitor: | 0.917 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.942 |
| 30% Bioavailability (F30%): | 0.046 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.845 | Plasma Protein Binding (PPB): | 71.39% |
| Volume Distribution (VD): | 1.002 | Fu: | 29.81% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.156 | CYP1A2-substrate: | 0.172 |
| CYP2C19-inhibitor: | 0.165 | CYP2C19-substrate: | 0.814 |
| CYP2C9-inhibitor: | 0.119 | CYP2C9-substrate: | 0.253 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.161 |
| CYP3A4-inhibitor: | 0.294 | CYP3A4-substrate: | 0.353 |
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ADMET: Excretion
| Clearance (CL): | 6.862 | Half-life (T1/2): | 0.364 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.079 |
| Drug-inuced Liver Injury (DILI): | 0.213 | AMES Toxicity: | 0.799 |
| Rat Oral Acute Toxicity: | 0.662 | Maximum Recommended Daily Dose: | 0.243 |
| Skin Sensitization: | 0.317 | Carcinogencity: | 0.92 |
| Eye Corrosion: | 0.569 | Eye Irritation: | 0.406 |
| Respiratory Toxicity: | 0.954 |
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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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