NPs Basic Information
|
Name |
Bulnesene
|
| Molecular Formula | C15H26 | |
| IUPAC Name* |
(3S,3aS,5R)-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene
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|
| SMILES |
C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(C)C)C
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|
| InChI |
InChI=1S/C15H26/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h10,12-13,15H,5-9H2,1-4H3/t12-,13+,15-/m0/s1
|
|
| InChIKey |
AAPYGFMEZRXPJI-GUTXKFCHSA-N
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|
| Synonyms |
bulnesene
|
|
| CAS | NA | |
| PubChem CID | 16679399 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 206.37 | ALogp: | 4.7 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.517 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.518 | MDCK Permeability: | 0.00001580 |
| Pgp-inhibitor: | 0.427 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.977 |
| 30% Bioavailability (F30%): | 0.703 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.327 | Plasma Protein Binding (PPB): | 97.10% |
| Volume Distribution (VD): | 5.125 | Fu: | 1.72% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.497 | CYP1A2-substrate: | 0.714 |
| CYP2C19-inhibitor: | 0.327 | CYP2C19-substrate: | 0.914 |
| CYP2C9-inhibitor: | 0.621 | CYP2C9-substrate: | 0.652 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.173 |
| CYP3A4-inhibitor: | 0.47 | CYP3A4-substrate: | 0.511 |
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ADMET: Excretion
| Clearance (CL): | 11.511 | Half-life (T1/2): | 0.091 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.06 |
| Drug-inuced Liver Injury (DILI): | 0.838 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.022 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.781 | Carcinogencity: | 0.443 |
| Eye Corrosion: | 0.963 | Eye Irritation: | 0.983 |
| Respiratory Toxicity: | 0.129 |
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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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