NPs Basic Information
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Name |
4,5-dichloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene
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| Molecular Formula | C10H13Cl3 | |
| IUPAC Name* |
4,5-dichloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene
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|
| SMILES |
CC1=C(CC(C(C1)(C)Cl)Cl)/C=C/Cl
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|
| InChI |
InChI=1S/C10H13Cl3/c1-7-6-10(2,13)9(12)5-8(7)3-4-11/h3-4,9H,5-6H2,1-2H3/b4-3+
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|
| InChIKey |
LAOVFJOKZZYETK-ONEGZZNKSA-N
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|
| Synonyms |
PC-2; NSC305224; CHEMBL1996631; NSC-305224
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|
| CAS | NA | |
| PubChem CID | 5458653 | |
| ChEMBL ID | CHEMBL1996631 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 239.6 | ALogp: | 3.4 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.567 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.353 | MDCK Permeability: | 0.00001950 |
| Pgp-inhibitor: | 0.014 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.64 | Plasma Protein Binding (PPB): | 94.39% |
| Volume Distribution (VD): | 2.422 | Fu: | 4.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.933 | CYP1A2-substrate: | 0.939 |
| CYP2C19-inhibitor: | 0.823 | CYP2C19-substrate: | 0.924 |
| CYP2C9-inhibitor: | 0.252 | CYP2C9-substrate: | 0.948 |
| CYP2D6-inhibitor: | 0.928 | CYP2D6-substrate: | 0.902 |
| CYP3A4-inhibitor: | 0.613 | CYP3A4-substrate: | 0.711 |
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ADMET: Excretion
| Clearance (CL): | 6.587 | Half-life (T1/2): | 0.486 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.222 |
| Drug-inuced Liver Injury (DILI): | 0.713 | AMES Toxicity: | 0.143 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.124 |
| Skin Sensitization: | 0.417 | Carcinogencity: | 0.648 |
| Eye Corrosion: | 0.583 | Eye Irritation: | 0.793 |
| 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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