NPs Basic Information
|
Name |
(2S,3R)-2-hydroxy-3-(4-hydroxyphenyl)butanoic acid
|
| Molecular Formula | C10H12O4 | |
| IUPAC Name* |
2-hydroxy-3-(4-hydroxyphenyl)butanoicacid
|
|
| SMILES |
CC(c1ccc(O)cc1)C(O)C(=O)O
|
|
| InChI |
InChI=1S/C10H12O4/c1-6(9(12)10(13)14)7-2-4-8(11)5-3-7/h2-6,9,11-12H,1H3,(H,13,14)/t6-,9+/m1/s1
|
|
| InChIKey |
QDIGFOWMIXEJEU-MUWHJKNJSA-N
|
|
| Synonyms |
NA
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|
| 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: | 196.2 | ALogp: | 0.9 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.682 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.646 | MDCK Permeability: | 0.00067881 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.757 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.258 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.27 | Plasma Protein Binding (PPB): | 65.53% |
| Volume Distribution (VD): | 2.963 | Fu: | 46.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.223 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.424 |
| CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.9 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.257 |
| CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.156 |
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ADMET: Excretion
| Clearance (CL): | 3.431 | Half-life (T1/2): | 0.896 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.178 |
| Drug-inuced Liver Injury (DILI): | 0.946 | AMES Toxicity: | 0.093 |
| Rat Oral Acute Toxicity: | 0.293 | Maximum Recommended Daily Dose: | 0.302 |
| Skin Sensitization: | 0.429 | Carcinogencity: | 0.313 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.807 |
| Respiratory Toxicity: | 0.251 |
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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 | ||
| ENC002666 |  |
0.523 | D01CRB |  |
0.469 | ||
| ENC001493 |  |
0.523 | D0R1QE |  |
0.426 | ||
| ENC000007 |  |
0.488 | D0U5QK |  |
0.426 | ||
| ENC000129 |  |
0.469 | D0B3QM |  |
0.423 | ||
| ENC000006 |  |
0.457 | D06YPU |  |
0.407 | ||
| ENC000200 |  |
0.455 | D03UOT |  |
0.405 | ||
| ENC005812 |  |
0.444 | D02WAB |  |
0.396 | ||
| ENC005811 |  |
0.444 | D0W1RY |  |
0.388 | ||
| ENC001420 |  |
0.429 | D0I3RO |  |
0.382 | ||
| ENC000072 |  |
0.426 | D00LFB |  |
0.371 | ||