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Name |
4″-O-methxylterphenyllin, respectively
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Molecular Formula | C21H20O5 | |
IUPAC Name* |
2-(4-hydroxyphenyl)-3,6-dimethoxy-5-(4-methoxyphenyl)phenol
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SMILES |
COc1ccc(-c2cc(OC)c(-c3ccc(O)cc3)c(O)c2OC)cc1
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InChI |
InChI=1S/C21H20O5/c1-24-16-10-6-13(7-11-16)17-12-18(25-2)19(20(23)21(17)26-3)14-4-8-15(22)9-5-14/h4-12,22-23H,1-3H3
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InChIKey |
QQWBDLRTPZOHKD-UHFFFAOYSA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
ChEMBL ID | NA |
Chemical Classification: |
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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 |
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 |
Blood-Brain-Barrier Penetration (BBB): | 0.015 | Plasma Protein Binding (PPB): | 99.32% |
Volume Distribution (VD): | 0.542 | Fu: | 1.33% |
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 |
Clearance (CL): | 6.498 | Half-life (T1/2): | 0.477 |
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 |