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Name |
3,4-Dimethoxy-2,5-bis(4-methoxyphenyl)phenol
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Molecular Formula | C22H22O5 | |
IUPAC Name* |
3,4-dimethoxy-2,5-bis(4-methoxyphenyl)phenol
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SMILES |
COC1=CC=C(C=C1)C2=CC(=C(C(=C2OC)OC)C3=CC=C(C=C3)OC)O
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InChI |
InChI=1S/C22H22O5/c1-24-16-9-5-14(6-10-16)18-13-19(23)20(22(27-4)21(18)26-3)15-7-11-17(25-2)12-8-15/h5-13,23H,1-4H3
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InChIKey |
PWJWVNUGXDCMKF-UHFFFAOYSA-N
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Synonyms |
6'-hydroxy-4,2',3',4''-tetramethoxy-p-terphenyl; CHEMBL2289484; J3.646.099G; 2,5-Bis(4-methoxyphenyl)-3,4-dimethoxyphenol; 3,4-dimethoxy-2,5-bis(4-methoxyphenyl)phenol
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CAS | NA | |
PubChem CID | 71764479 | |
ChEMBL ID | CHEMBL2289484 |
Chemical Classification: |
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Molecular Weight: | 366.4 | ALogp: | 4.7 |
HBD: | 1 | HBA: | 5 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 57.2 | Aromatic Rings: | 3 |
Heavy Atoms: | 27 | QED Weighted: | 0.651 |
Caco-2 Permeability: | -4.647 | MDCK Permeability: | 0.00003790 |
Pgp-inhibitor: | 0.946 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.002 |
30% Bioavailability (F30%): | 0.036 |
Blood-Brain-Barrier Penetration (BBB): | 0.02 | Plasma Protein Binding (PPB): | 97.47% |
Volume Distribution (VD): | 0.534 | Fu: | 1.84% |
CYP1A2-inhibitor: | 0.832 | CYP1A2-substrate: | 0.958 |
CYP2C19-inhibitor: | 0.879 | CYP2C19-substrate: | 0.186 |
CYP2C9-inhibitor: | 0.827 | CYP2C9-substrate: | 0.949 |
CYP2D6-inhibitor: | 0.157 | CYP2D6-substrate: | 0.957 |
CYP3A4-inhibitor: | 0.63 | CYP3A4-substrate: | 0.845 |
Clearance (CL): | 5.393 | Half-life (T1/2): | 0.105 |
hERG Blockers: | 0.729 | Human Hepatotoxicity (H-HT): | 0.084 |
Drug-inuced Liver Injury (DILI): | 0.9 | AMES Toxicity: | 0.399 |
Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.081 |
Skin Sensitization: | 0.446 | Carcinogencity: | 0.064 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.238 |
Respiratory Toxicity: | 0.049 |