NPs Basic Information
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Name |
2-chlor-4′-hydroxy-6-methoxycarbonyl-2′-methyl-3,5,6′-trimethoxy-diphenyl ether
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| Molecular Formula | C18H19ClO7 | |
| IUPAC Name* |
methyl3-chloro-2-(4-hydroxy-2-methoxy-6-methylphenoxy)-4,6-dimethoxybenzoate
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| SMILES |
COC(=O)c1c(OC)cc(OC)c(Cl)c1Oc1c(C)cc(O)cc1OC
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| InChI |
InChI=1S/C18H19ClO7/c1-9-6-10(20)7-13(24-4)16(9)26-17-14(18(21)25-5)11(22-2)8-12(23-3)15(17)19/h6-8,20H,1-5H3
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| InChIKey |
JUYOFEUYUZLVST-UHFFFAOYSA-N
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| Synonyms |
NA
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| 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: | 382.8 | ALogp: | 4.0 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 26 | QED Weighted: | 0.731 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.784 | MDCK Permeability: | 0.00002340 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.018 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.027 | Plasma Protein Binding (PPB): | 96.21% |
| Volume Distribution (VD): | 0.626 | Fu: | 7.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.75 | CYP1A2-substrate: | 0.968 |
| CYP2C19-inhibitor: | 0.926 | CYP2C19-substrate: | 0.819 |
| CYP2C9-inhibitor: | 0.796 | CYP2C9-substrate: | 0.923 |
| CYP2D6-inhibitor: | 0.231 | CYP2D6-substrate: | 0.909 |
| CYP3A4-inhibitor: | 0.781 | CYP3A4-substrate: | 0.673 |
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ADMET: Excretion
| Clearance (CL): | 9.707 | Half-life (T1/2): | 0.677 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.066 |
| Drug-inuced Liver Injury (DILI): | 0.264 | AMES Toxicity: | 0.029 |
| Rat Oral Acute Toxicity: | 0.911 | Maximum Recommended Daily Dose: | 0.816 |
| Skin Sensitization: | 0.782 | Carcinogencity: | 0.027 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.591 |
| Respiratory Toxicity: | 0.765 |
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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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