NPs Basic Information
|
Name |
5-Hydroxy-2,4-dimethylpentanoic acid, methyl ester
|
| Molecular Formula | C8H16O3 | |
| IUPAC Name* |
methyl 5-hydroxy-2,4-dimethylpentanoate
|
|
| SMILES |
CC(CC(C)C(=O)OC)CO
|
|
| InChI |
InChI=1S/C8H16O3/c1-6(5-9)4-7(2)8(10)11-3/h6-7,9H,4-5H2,1-3H3
|
|
| InChIKey |
RGHYZUWIQIJUJU-UHFFFAOYSA-N
|
|
| Synonyms |
5-Hydroxy-2,4-dimethylpentanoic acid, methyl ester; Methyl 5-hydroxy-2,4-dimethylpentanoate #
|
|
| CAS | NA | |
| PubChem CID | 560308 | |
| 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: | 160.21 | ALogp: | 1.1 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 11 | QED Weighted: | 0.629 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.337 | MDCK Permeability: | 0.00024649 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.033 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.964 | Plasma Protein Binding (PPB): | 15.95% |
| Volume Distribution (VD): | 0.904 | Fu: | 83.07% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.266 | CYP1A2-substrate: | 0.598 |
| CYP2C19-inhibitor: | 0.041 | CYP2C19-substrate: | 0.851 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.263 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.336 |
| CYP3A4-inhibitor: | 0.02 | CYP3A4-substrate: | 0.277 |
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ADMET: Excretion
| Clearance (CL): | 8.982 | Half-life (T1/2): | 0.829 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.268 |
| Drug-inuced Liver Injury (DILI): | 0.29 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.603 | Carcinogencity: | 0.043 |
| Eye Corrosion: | 0.384 | Eye Irritation: | 0.962 |
| Respiratory Toxicity: | 0.081 |
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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 | ||
| ENC000382 |  |
0.452 | D00WUF |  |
0.302 | ||
| ENC003040 |  |
0.388 | D0ZK8H |  |
0.263 | ||
| ENC001138 |  |
0.378 | D03XTC |  |
0.229 | ||
| ENC000819 |  |
0.366 | D04MWJ |  |
0.222 | ||
| ENC000307 |  |
0.344 | D07ZTO |  |
0.222 | ||
| ENC001474 |  |
0.344 | D0G8SQ |  |
0.222 | ||
| ENC000186 |  |
0.333 | D02UDJ |  |
0.216 | ||
| ENC001137 |  |
0.333 | D0R1QE |  |
0.214 | ||
| ENC000833 |  |
0.326 | D0U0OT |  |
0.214 | ||
| ENC000780 |  |
0.325 | D0KD1U |  |
0.212 | ||