NPs Basic Information
|
Name |
2,4,6-trichloro-3-hydroxy-5-methoxy-toluene
|
| Molecular Formula | C8H7Cl3O2 | |
| IUPAC Name* |
2,4,6-trichloro-3-methoxy-5-methylphenol
|
|
| SMILES |
COc1c(Cl)c(C)c(Cl)c(O)c1Cl
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|
| InChI |
InChI=1S/C8H7Cl3O2/c1-3-4(9)7(12)6(11)8(13-2)5(3)10/h12H,1-2H3
|
|
| InChIKey |
RAJAPXXMSSDPFO-UHFFFAOYSA-N
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|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 241.5 | ALogp: | 3.7 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 29.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.791 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.601 | MDCK Permeability: | 0.00002270 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.508 | Plasma Protein Binding (PPB): | 99.90% |
| Volume Distribution (VD): | 3.95 | Fu: | 1.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.954 | CYP1A2-substrate: | 0.955 |
| CYP2C19-inhibitor: | 0.212 | CYP2C19-substrate: | 0.745 |
| CYP2C9-inhibitor: | 0.744 | CYP2C9-substrate: | 0.928 |
| CYP2D6-inhibitor: | 0.049 | CYP2D6-substrate: | 0.531 |
| CYP3A4-inhibitor: | 0.221 | CYP3A4-substrate: | 0.356 |
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ADMET: Excretion
| Clearance (CL): | 10.543 | Half-life (T1/2): | 0.318 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.105 |
| Drug-inuced Liver Injury (DILI): | 0.515 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.52 | Maximum Recommended Daily Dose: | 0.382 |
| Skin Sensitization: | 0.772 | Carcinogencity: | 0.339 |
| Eye Corrosion: | 0.04 | Eye Irritation: | 0.955 |
| Respiratory Toxicity: | 0.877 |
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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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