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Name |
4-Hydroxyphenethyl 2-(4-hydroxyphenyl)acetate
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Molecular Formula | C16H16O4 | |
IUPAC Name* |
2-(4-hydroxyphenyl)ethyl 2-(4-hydroxyphenyl)acetate
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SMILES |
C1=CC(=CC=C1CCOC(=O)CC2=CC=C(C=C2)O)O
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InChI |
InChI=1S/C16H16O4/c17-14-5-1-12(2-6-14)9-10-20-16(19)11-13-3-7-15(18)8-4-13/h1-8,17-18H,9-11H2
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InChIKey |
NOVMMJPPPKMRRL-UHFFFAOYSA-N
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Synonyms |
4-hydroxyphenethyl 2-(4-hydroxyphenyl)acetate; SCHEMBL15153035; 2-(4-Hydroxyphenyl)acetic acid 4-hydroxyphenethyl ester
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CAS | NA | |
PubChem CID | 44139683 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 272.29 | ALogp: | 3.0 |
HBD: | 2 | HBA: | 4 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
Heavy Atoms: | 20 | QED Weighted: | 0.82 |
Caco-2 Permeability: | -4.682 | MDCK Permeability: | 0.00001980 |
Pgp-inhibitor: | 0.014 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.052 | 20% Bioavailability (F20%): | 0.979 |
30% Bioavailability (F30%): | 0.958 |
Blood-Brain-Barrier Penetration (BBB): | 0.042 | Plasma Protein Binding (PPB): | 93.08% |
Volume Distribution (VD): | 0.547 | Fu: | 8.03% |
CYP1A2-inhibitor: | 0.968 | CYP1A2-substrate: | 0.088 |
CYP2C19-inhibitor: | 0.968 | CYP2C19-substrate: | 0.067 |
CYP2C9-inhibitor: | 0.899 | CYP2C9-substrate: | 0.91 |
CYP2D6-inhibitor: | 0.897 | CYP2D6-substrate: | 0.797 |
CYP3A4-inhibitor: | 0.831 | CYP3A4-substrate: | 0.426 |
Clearance (CL): | 18.943 | Half-life (T1/2): | 0.936 |
hERG Blockers: | 0.15 | Human Hepatotoxicity (H-HT): | 0.059 |
Drug-inuced Liver Injury (DILI): | 0.197 | AMES Toxicity: | 0.374 |
Rat Oral Acute Toxicity: | 0.411 | Maximum Recommended Daily Dose: | 0.022 |
Skin Sensitization: | 0.871 | Carcinogencity: | 0.436 |
Eye Corrosion: | 0.019 | Eye Irritation: | 0.925 |
Respiratory Toxicity: | 0.029 |