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Name |
2-(4-Hydroxyphenyl)ethyl acetate
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Molecular Formula | C10H12O3 | |
IUPAC Name* |
2-(4-hydroxyphenyl)ethyl acetate
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SMILES |
CC(=O)OCCC1=CC=C(C=C1)O
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InChI |
InChI=1S/C10H12O3/c1-8(11)13-7-6-9-2-4-10(12)5-3-9/h2-5,12H,6-7H2,1H3
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InChIKey |
LDLOCPJLLDCCGO-UHFFFAOYSA-N
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Synonyms |
2-(4-hydroxyphenyl)ethyl acetate; 58556-55-1; 4-(2-ACETOXY-ETHYL)PHENOL; 4-Hydroxyphenethyl Acetate; Acetic Acid 2-(4-Hydroxyphenyl)ethyl Ester; Tyrosol, acetate; 2-(p-Hydroxyphenyl)ethyl Acetate; 4-Hydroxy-benzeneethanol 1-Acetate; 4-(2-Acetoxyethyl)phenol; SCHEMBL2387794; CHEMBL3942157; DTXSID50348484; 2-(4-Hydroxylphenyl) ethyl acetate; ZINC22046966; AKOS006327538; AB51485; Benzeneethanol, 4-hydroxy-, 1-acetate; 2-(4-Hydroxyphenyl)ethanol acetate ester; benzeneethanol, 4-hydroxy-, alpha-acetate; acetic acid 2-(4-hydroxyphenyl)-ethyl ester; Benzeneethanol, 4-hydroxy-, .alpha.-acetate; FT-0661084; ETHANE,1-ACETOXY,2-(4-HYDROXYPHENYL)
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CAS | 58556-55-1 | |
PubChem CID | 637753 | |
ChEMBL ID | CHEMBL3942157 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 180.2 | ALogp: | 1.9 |
HBD: | 1 | HBA: | 3 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
Heavy Atoms: | 13 | QED Weighted: | 0.724 |
Caco-2 Permeability: | -4.424 | MDCK Permeability: | 0.00002540 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.141 |
30% Bioavailability (F30%): | 0.979 |
Blood-Brain-Barrier Penetration (BBB): | 0.184 | Plasma Protein Binding (PPB): | 30.24% |
Volume Distribution (VD): | 0.71 | Fu: | 70.25% |
CYP1A2-inhibitor: | 0.961 | CYP1A2-substrate: | 0.123 |
CYP2C19-inhibitor: | 0.862 | CYP2C19-substrate: | 0.157 |
CYP2C9-inhibitor: | 0.349 | CYP2C9-substrate: | 0.707 |
CYP2D6-inhibitor: | 0.487 | CYP2D6-substrate: | 0.616 |
CYP3A4-inhibitor: | 0.187 | CYP3A4-substrate: | 0.314 |
Clearance (CL): | 10.375 | Half-life (T1/2): | 0.907 |
hERG Blockers: | 0.048 | Human Hepatotoxicity (H-HT): | 0.041 |
Drug-inuced Liver Injury (DILI): | 0.096 | AMES Toxicity: | 0.239 |
Rat Oral Acute Toxicity: | 0.067 | Maximum Recommended Daily Dose: | 0.03 |
Skin Sensitization: | 0.688 | Carcinogencity: | 0.679 |
Eye Corrosion: | 0.541 | Eye Irritation: | 0.986 |
Respiratory Toxicity: | 0.046 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005811 | ![]() |
0.711 | D0B3QM | ![]() |
0.490 | ||
ENC005812 | ![]() |
0.711 | D01CRB | ![]() |
0.479 | ||
ENC003374 | ![]() |
0.636 | D0U5QK | ![]() |
0.467 | ||
ENC000870 | ![]() |
0.636 | D0W1RY | ![]() |
0.457 | ||
ENC004860 | ![]() |
0.568 | D03UOT | ![]() |
0.381 | ||
ENC000350 | ![]() |
0.561 | D02WAB | ![]() |
0.377 | ||
ENC000216 | ![]() |
0.556 | D02HXS | ![]() |
0.373 | ||
ENC005815 | ![]() |
0.554 | D02AQY | ![]() |
0.370 | ||
ENC005814 | ![]() |
0.552 | D0S2BV | ![]() |
0.368 | ||
ENC005813 | ![]() |
0.552 | D00LFB | ![]() |
0.338 |