NPs Basic Information
|
Name |
2-(3-Hydroxyphenyl)ethyl acetate
|
| Molecular Formula | C10H12O3 | |
| IUPAC Name* |
2-(3-hydroxyphenyl)ethyl acetate
|
|
| SMILES |
CC(=O)OCCC1=CC(=CC=C1)O
|
|
| InChI |
InChI=1S/C10H12O3/c1-8(11)13-6-5-9-3-2-4-10(12)7-9/h2-4,7,12H,5-6H2,1H3
|
|
| InChIKey |
RBRVVGIKZZPRJY-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | 131848770 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| 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 |
NPs Physi-Chem Properties
| Molecular Weight: | 180.2 | ALogp: | 1.8 |
| 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 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.399 | MDCK Permeability: | 0.00002800 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.238 |
| 30% Bioavailability (F30%): | 0.977 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.172 | Plasma Protein Binding (PPB): | 25.88% |
| Volume Distribution (VD): | 0.71 | Fu: | 71.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.968 | CYP1A2-substrate: | 0.12 |
| CYP2C19-inhibitor: | 0.759 | CYP2C19-substrate: | 0.135 |
| CYP2C9-inhibitor: | 0.198 | CYP2C9-substrate: | 0.559 |
| CYP2D6-inhibitor: | 0.563 | CYP2D6-substrate: | 0.467 |
| CYP3A4-inhibitor: | 0.255 | CYP3A4-substrate: | 0.257 |
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ADMET: Excretion
| Clearance (CL): | 10.215 | Half-life (T1/2): | 0.915 |
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ADMET: Toxicity
| hERG Blockers: | 0.042 | Human Hepatotoxicity (H-HT): | 0.047 |
| Drug-inuced Liver Injury (DILI): | 0.074 | AMES Toxicity: | 0.127 |
| Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.063 |
| Skin Sensitization: | 0.688 | Carcinogencity: | 0.417 |
| Eye Corrosion: | 0.606 | Eye Irritation: | 0.986 |
| Respiratory Toxicity: | 0.046 |
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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:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC001422 |  |
0.636 | D0S5LH |  |
0.360 | ||
| ENC000216 |  |
0.591 | D0O6IU |  |
0.353 | ||
| ENC000756 |  |
0.561 | D04EYC |  |
0.333 | ||
| ENC000598 |  |
0.490 | D0U5QK |  |
0.320 | ||
| ENC000003 |  |
0.488 | D0K4MH |  |
0.317 | ||
| ENC002426 |  |
0.469 | D0GY5Z |  |
0.315 | ||
| ENC005811 |  |
0.453 | D05CKR |  |
0.313 | ||
| ENC005812 |  |
0.453 | D0B3QM |  |
0.304 | ||
| ENC004815 |  |
0.442 | D0Y6KO |  |
0.302 | ||
| ENC001049 |  |
0.432 | D0T7OW |  |
0.294 | ||