NPs Basic Information
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Name |
6'-O-Desmethylterphenyllin
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| Molecular Formula | C19H16O5 | |
| IUPAC Name* |
2,5-bis(4-hydroxyphenyl)-4-methoxybenzene-1,3-diol
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|
| SMILES |
COC1=C(C(=C(C=C1C2=CC=C(C=C2)O)O)C3=CC=C(C=C3)O)O
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| InChI |
InChI=1S/C19H16O5/c1-24-19-15(11-2-6-13(20)7-3-11)10-16(22)17(18(19)23)12-4-8-14(21)9-5-12/h2-10,20-23H,1H3
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|
| InChIKey |
ZMEOGHAIJYBVMI-UHFFFAOYSA-N
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|
| Synonyms |
6'-O-Desmethylterphenyllin; 5'-O-Desmethylterphenyllin; CHEMBL1801782; CHEBI:67399; 5'-Desmethylterphenyllin; DTXSID001220990; BDBM50347539; Q27135861; 3'-Methoxy-1,1':4',1''-terphenyl-2',4,4'',6'-tetrol; 3'-Methoxy[1,1':4',1''-terphenyl]-2',4,4'',6'-tetrol; 1299485-87-2
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|
| CAS | 1299485-87-2 | |
| PubChem CID | 53262748 | |
| ChEMBL ID | CHEMBL1801782 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 324.3 | ALogp: | 3.7 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 90.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.569 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.937 | MDCK Permeability: | 0.00001020 |
| Pgp-inhibitor: | 0.016 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.92 |
| 30% Bioavailability (F30%): | 0.892 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.016 | Plasma Protein Binding (PPB): | 99.78% |
| Volume Distribution (VD): | 0.589 | Fu: | 1.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.944 | CYP1A2-substrate: | 0.355 |
| CYP2C19-inhibitor: | 0.849 | CYP2C19-substrate: | 0.053 |
| CYP2C9-inhibitor: | 0.653 | CYP2C9-substrate: | 0.936 |
| CYP2D6-inhibitor: | 0.733 | CYP2D6-substrate: | 0.885 |
| CYP3A4-inhibitor: | 0.6 | CYP3A4-substrate: | 0.241 |
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ADMET: Excretion
| Clearance (CL): | 9.396 | Half-life (T1/2): | 0.783 |
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ADMET: Toxicity
| hERG Blockers: | 0.195 | Human Hepatotoxicity (H-HT): | 0.03 |
| Drug-inuced Liver Injury (DILI): | 0.906 | AMES Toxicity: | 0.476 |
| Rat Oral Acute Toxicity: | 0.33 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.879 | Carcinogencity: | 0.135 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.908 |
| Respiratory Toxicity: | 0.087 |
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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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