NPs Basic Information
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Name |
Benzeneethanol, 4-(acetyloxy)-
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| Molecular Formula | C10H12O3 | |
| IUPAC Name* |
[4-(2-hydroxyethyl)phenyl] acetate
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|
| SMILES |
CC(=O)OC1=CC=C(C=C1)CCO
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| InChI |
InChI=1S/C10H12O3/c1-8(12)13-10-4-2-9(3-5-10)6-7-11/h2-5,11H,6-7H2,1H3
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|
| InChIKey |
ZTXTZJHRRIQLRH-UHFFFAOYSA-N
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|
| Synonyms |
Benzeneethanol, 4-(acetyloxy)-; 60037-43-6; [4-(2-hydroxyethyl)phenyl] acetate; 4-(2-Hydroxyethyl)phenyl acetate; 4-Acetoxybenzeneethanol; 2-(4-methylcarbonyloxyphenyl)-1-ethanol; 2-p-acetoxyphenylethanol; 4-Acetoxyphenethyl alcohol; SCHEMBL6662199; 4-(2-Hydroxyethyl)phenylacetate; DTXSID70343012; 4-(2-Hydroxyethyl)phenyl acetate #
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|
| CAS | 60037-43-6 | |
| PubChem CID | 586676 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 180.2 | ALogp: | 1.3 |
| 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: | 0.567 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.268 | MDCK Permeability: | 0.00003200 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.046 |
| 30% Bioavailability (F30%): | 0.954 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.982 | Plasma Protein Binding (PPB): | 47.54% |
| Volume Distribution (VD): | 0.619 | Fu: | 62.56% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.549 | CYP1A2-substrate: | 0.112 |
| CYP2C19-inhibitor: | 0.317 | CYP2C19-substrate: | 0.23 |
| CYP2C9-inhibitor: | 0.091 | CYP2C9-substrate: | 0.729 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.444 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.314 |
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ADMET: Excretion
| Clearance (CL): | 6.226 | Half-life (T1/2): | 0.836 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.033 |
| Drug-inuced Liver Injury (DILI): | 0.147 | AMES Toxicity: | 0.047 |
| Rat Oral Acute Toxicity: | 0.025 | Maximum Recommended Daily Dose: | 0.254 |
| Skin Sensitization: | 0.9 | Carcinogencity: | 0.874 |
| Eye Corrosion: | 0.203 | Eye Irritation: | 0.984 |
| Respiratory Toxicity: | 0.035 |
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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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