NPs Basic Information
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Name |
methyl 2-[2-[(Z)-but-2-en-2-yl]-3-chloro-6-hydroxy-4-methoxy-5-methylphenoxy]-3,5-dichloro-4-hydroxy-6-methylbenzoate
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| Molecular Formula | C21H21Cl3O6 | |
| IUPAC Name* |
methyl 2-[2-[(Z)-but-2-en-2-yl]-3-chloro-6-hydroxy-4-methoxy-5-methylphenoxy]-3,5-dichloro-4-hydroxy-6-methylbenzoate
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| SMILES |
C/C=C(/C)\C1=C(C(=C(C(=C1Cl)OC)C)O)OC2=C(C(=C(C(=C2C(=O)OC)C)Cl)O)Cl
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| InChI |
InChI=1S/C21H21Cl3O6/c1-7-8(2)11-14(23)18(28-5)10(4)16(25)20(11)30-19-12(21(27)29-6)9(3)13(22)17(26)15(19)24/h7,25-26H,1-6H3/b8-7-
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| InChIKey |
IHNJVMIKUHYAOO-FPLPWBNLSA-N
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| Synonyms |
Diaryl ether
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|
| CAS | NA | |
| PubChem CID | 156963344 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 475.7 | ALogp: | 6.8 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 30 | QED Weighted: | 0.473 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.905 | MDCK Permeability: | 0.00002100 |
| Pgp-inhibitor: | 0.212 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.161 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.012 | Plasma Protein Binding (PPB): | 102.03% |
| Volume Distribution (VD): | 0.563 | Fu: | 1.75% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.403 | CYP1A2-substrate: | 0.955 |
| CYP2C19-inhibitor: | 0.574 | CYP2C19-substrate: | 0.608 |
| CYP2C9-inhibitor: | 0.898 | CYP2C9-substrate: | 0.842 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.231 |
| CYP3A4-inhibitor: | 0.146 | CYP3A4-substrate: | 0.719 |
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ADMET: Excretion
| Clearance (CL): | 9.616 | Half-life (T1/2): | 0.106 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.619 |
| Drug-inuced Liver Injury (DILI): | 0.869 | AMES Toxicity: | 0.024 |
| Rat Oral Acute Toxicity: | 0.953 | Maximum Recommended Daily Dose: | 0.845 |
| Skin Sensitization: | 0.441 | Carcinogencity: | 0.227 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.907 |
| Respiratory Toxicity: | 0.572 |
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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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