NPs Basic Information
|
Name |
Methyl (3S)-3-(2,3-dihydroxyphenyloxy)butanoate
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| Molecular Formula | C11H14O5 | |
| IUPAC Name* |
methyl (3S)-3-(2,3-dihydroxyphenoxy)butanoate
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|
| SMILES |
C[C@@H](CC(=O)OC)OC1=CC=CC(=C1O)O
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| InChI |
InChI=1S/C11H14O5/c1-7(6-10(13)15-2)16-9-5-3-4-8(12)11(9)14/h3-5,7,12,14H,6H2,1-2H3/t7-/m0/s1
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|
| InChIKey |
GUGCLGNDIVAWRQ-ZETCQYMHSA-N
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|
| Synonyms |
Methyl (3S)-3-(2,3-dihydroxyphenyloxy)butanoate
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|
| CAS | NA | |
| PubChem CID | 156581777 | |
| 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: | 226.23 | ALogp: | 1.4 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.606 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.902 | MDCK Permeability: | 0.00002930 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.806 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.411 | Plasma Protein Binding (PPB): | 71.16% |
| Volume Distribution (VD): | 0.534 | Fu: | 29.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.395 | CYP1A2-substrate: | 0.152 |
| CYP2C19-inhibitor: | 0.18 | CYP2C19-substrate: | 0.323 |
| CYP2C9-inhibitor: | 0.086 | CYP2C9-substrate: | 0.761 |
| CYP2D6-inhibitor: | 0.27 | CYP2D6-substrate: | 0.5 |
| CYP3A4-inhibitor: | 0.075 | CYP3A4-substrate: | 0.249 |
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ADMET: Excretion
| Clearance (CL): | 16.07 | Half-life (T1/2): | 0.939 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.526 |
| Drug-inuced Liver Injury (DILI): | 0.557 | AMES Toxicity: | 0.263 |
| Rat Oral Acute Toxicity: | 0.112 | Maximum Recommended Daily Dose: | 0.061 |
| Skin Sensitization: | 0.688 | Carcinogencity: | 0.873 |
| Eye Corrosion: | 0.981 | Eye Irritation: | 0.924 |
| Respiratory Toxicity: | 0.253 |
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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 | ||
| ENC004796 |  |
0.509 | D0U0OT |  |
0.361 | ||
| ENC003828 |  |
0.431 | D07HBX |  |
0.296 | ||
| ENC002350 |  |
0.429 | D08HVR |  |
0.290 | ||
| ENC002213 |  |
0.418 | D0Y6KO |  |
0.290 | ||
| ENC002095 |  |
0.418 | D0FN7J |  |
0.286 | ||
| ENC002881 |  |
0.414 | D0A3HB |  |
0.283 | ||
| ENC000823 |  |
0.386 | D0BA6T |  |
0.281 | ||
| ENC000690 |  |
0.385 | D0E9CD |  |
0.281 | ||
| ENC005190 |  |
0.381 | D03XTC |  |
0.278 | ||
| ENC000168 |  |
0.377 | D02XJY |  |
0.278 | ||