NPs Basic Information
|
Name |
ρ-hydroxyphenylacetic acid methyl ester
|
| Molecular Formula | C9H10O3 | |
| IUPAC Name* |
methyl2-(4-hydroxyphenyl)acetate
|
|
| SMILES |
COC(=O)Cc1ccc(O)cc1
|
|
| InChI |
InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
|
|
| InChIKey |
XGDZEDRBLVIUMX-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 166.18 | ALogp: | 1.1 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.678 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.442 | MDCK Permeability: | 0.00003100 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.102 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.728 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.267 | Plasma Protein Binding (PPB): | 40.68% |
| Volume Distribution (VD): | 0.625 | Fu: | 50.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.572 | CYP1A2-substrate: | 0.48 |
| CYP2C19-inhibitor: | 0.638 | CYP2C19-substrate: | 0.482 |
| CYP2C9-inhibitor: | 0.219 | CYP2C9-substrate: | 0.866 |
| CYP2D6-inhibitor: | 0.041 | CYP2D6-substrate: | 0.636 |
| CYP3A4-inhibitor: | 0.074 | CYP3A4-substrate: | 0.334 |
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ADMET: Excretion
| Clearance (CL): | 14.788 | Half-life (T1/2): | 0.919 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.163 |
| Drug-inuced Liver Injury (DILI): | 0.619 | AMES Toxicity: | 0.109 |
| Rat Oral Acute Toxicity: | 0.189 | Maximum Recommended Daily Dose: | 0.012 |
| Skin Sensitization: | 0.339 | Carcinogencity: | 0.406 |
| Eye Corrosion: | 0.568 | Eye Irritation: | 0.927 |
| Respiratory Toxicity: | 0.091 |
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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 | ||
| ENC002242 |  |
0.683 | D0B3QM |  |
0.522 | ||
| ENC000006 |  |
0.658 | D01CRB |  |
0.511 | ||
| ENC000774 |  |
0.658 | D0W1RY |  |
0.488 | ||
| ENC000740 |  |
0.605 | D0U5QK |  |
0.465 | ||
| ENC000195 |  |
0.575 | D02AQY |  |
0.420 | ||
| ENC001422 |  |
0.568 | D03UOT |  |
0.410 | ||
| ENC002095 |  |
0.545 | D02WAB |  |
0.400 | ||
| ENC000870 |  |
0.533 | D02HXS |  |
0.393 | ||
| ENC000208 |  |
0.524 | D0S2BV |  |
0.389 | ||
| ENC000129 |  |
0.511 | D03XTC |  |
0.358 | ||