NPs Basic Information
|
Name |
(1R,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
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| Molecular Formula | C10H14O | |
| IUPAC Name* |
(1R,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
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|
| SMILES |
CC1=CC(=O)[C@@H]2C[C@@H]1C2(C)C
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|
| InChI |
InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8-/m0/s1
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|
| InChIKey |
DCSCXTJOXBUFGB-YUMQZZPRSA-N
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|
| Synonyms |
VERBENONE; ZINC100020986; (1R,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
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|
| CAS | NA | |
| PubChem CID | 6973628 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 150.22 | ALogp: | 1.6 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 11 | QED Weighted: | 0.519 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.574 | MDCK Permeability: | 0.00002990 |
| Pgp-inhibitor: | 0.095 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.708 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.963 | Plasma Protein Binding (PPB): | 69.02% |
| Volume Distribution (VD): | 1.595 | Fu: | 26.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.085 | CYP1A2-substrate: | 0.287 |
| CYP2C19-inhibitor: | 0.183 | CYP2C19-substrate: | 0.835 |
| CYP2C9-inhibitor: | 0.066 | CYP2C9-substrate: | 0.786 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.636 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.279 |
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ADMET: Excretion
| Clearance (CL): | 13.717 | Half-life (T1/2): | 0.544 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.128 |
| Drug-inuced Liver Injury (DILI): | 0.377 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.389 | Maximum Recommended Daily Dose: | 0.207 |
| Skin Sensitization: | 0.591 | Carcinogencity: | 0.622 |
| Eye Corrosion: | 0.975 | Eye Irritation: | 0.977 |
| Respiratory Toxicity: | 0.961 |
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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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