NPs Basic Information
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Name |
4-O-methxylterphenyllin
|
| Molecular Formula | C21H20O5 | |
| IUPAC Name* |
3-(4-hydroxyphenyl)-2,5-dimethoxy-6-(4-methoxyphenyl)phenol
|
|
| SMILES |
COc1ccc(-c2c(OC)cc(-c3ccc(O)cc3)c(OC)c2O)cc1
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|
| InChI |
InChI=1S/C21H20O5/c1-24-16-10-6-14(7-11-16)19-18(25-2)12-17(21(26-3)20(19)23)13-4-8-15(22)9-5-13/h4-12,22-23H,1-3H3
|
|
| InChIKey |
RMNDLHAFGIYHAP-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: | 352.39 | ALogp: | 4.5 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 68.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.679 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.733 | MDCK Permeability: | 0.00002300 |
| Pgp-inhibitor: | 0.087 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.015 | Plasma Protein Binding (PPB): | 99.32% |
| Volume Distribution (VD): | 0.542 | Fu: | 1.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.891 | CYP1A2-substrate: | 0.944 |
| CYP2C19-inhibitor: | 0.944 | CYP2C19-substrate: | 0.086 |
| CYP2C9-inhibitor: | 0.837 | CYP2C9-substrate: | 0.947 |
| CYP2D6-inhibitor: | 0.428 | CYP2D6-substrate: | 0.943 |
| CYP3A4-inhibitor: | 0.627 | CYP3A4-substrate: | 0.718 |
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ADMET: Excretion
| Clearance (CL): | 6.498 | Half-life (T1/2): | 0.477 |
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ADMET: Toxicity
| hERG Blockers: | 0.304 | Human Hepatotoxicity (H-HT): | 0.061 |
| Drug-inuced Liver Injury (DILI): | 0.884 | AMES Toxicity: | 0.263 |
| Rat Oral Acute Toxicity: | 0.065 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.462 | Carcinogencity: | 0.088 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.275 |
| Respiratory Toxicity: | 0.129 |
