NPs Basic Information
|
Name |
Methyl 2-hydroxyisobutyrate
|
| Molecular Formula | C5H10O3 | |
| IUPAC Name* |
methyl 2-hydroxy-2-methylpropanoate
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|
| SMILES |
CC(C)(C(=O)OC)O
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|
| InChI |
InChI=1S/C5H10O3/c1-5(2,7)4(6)8-3/h7H,1-3H3
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|
| InChIKey |
XYVQFUJDGOBPQI-UHFFFAOYSA-N
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|
| Synonyms |
Methyl 2-hydroxyisobutyrate; 2110-78-3; Methyl 2-hydroxy-2-methylpropanoate; Methyl 2-methyllactate; 2-Hydroxyisobutyric Acid Methyl Ester; Methyl 2-hydroxy-2-methylpropionate; Methyl2-hydroxyisobutyrate; Propanoic acid, 2-hydroxy-2-methyl-, methyl ester; methyl-2-hydroxyisobutyrate; Lactic acid, 2-methyl-, methyl ester; Methyl alpha-hydroxyisobutyrate; Methyl .alpha.-hydroxyisobutyrate; methyl 2-hydroxy-2-methyl-propanoate; Methyl-2-hydoxyisobutyric acid; NSC-7305; NSC-9381; AI3-09121; Methyl ester of 2-methyllactic acid; MFCD00004457; methyl-hydoxyisobutyrate; Methyl hydroxyisobutyrate; LV7R5J7XPV; methyl-hydoxyisobutyric acid; methyl 2-hydroxy-isobutyrate; SCHEMBL134110; Methyl-2-hydroxyisobutyric acid; DTXSID5062184; XYVQFUJDGOBPQI-UHFFFAOYSA-; NSC7305; NSC9381; CHEBI:166494; Methyl 2-hydroxyisobutyrate, 95%; ZINC395639; CS-D1669; NSC 7305; NSC 9381; EINECS 218-301-2; methyl 2-hydroxy-2-methylpropaanoate; Methyl 2-Hydroxy-2-methyl-propionate; AKOS009158391; 2-Hydroxy-isobutyric acid methyl ester; 2-Hydroxyisobutyric acid, methyl ester; Methyl 2-hydroxy-2-methylpropanoate #; LS-13079; alpha-Hydroxy-isobutyric acid, methyl ester; DB-045484; FT-0612618; H0256; 2-Hydroxy-2-methyl-propionic acid methyl ester; E76053; EN300-140032; H-6410; A815142
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|
| CAS | 2110-78-3 | |
| PubChem CID | 75024 | |
| 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: | 118.13 | ALogp: | 0.1 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 8 | QED Weighted: | 0.505 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.581 | MDCK Permeability: | 0.00041568 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.629 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.991 | Plasma Protein Binding (PPB): | 10.71% |
| Volume Distribution (VD): | 0.731 | Fu: | 83.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.058 | CYP1A2-substrate: | 0.295 |
| CYP2C19-inhibitor: | 0.032 | CYP2C19-substrate: | 0.807 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.415 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.373 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.241 |
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ADMET: Excretion
| Clearance (CL): | 6.173 | Half-life (T1/2): | 0.733 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.152 |
| Drug-inuced Liver Injury (DILI): | 0.385 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.126 | Carcinogencity: | 0.093 |
| Eye Corrosion: | 0.555 | Eye Irritation: | 0.955 |
| Respiratory Toxicity: | 0.013 |
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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 | ||
| ENC001051 |  |
0.353 | D0FM2P |  |
0.323 | ||
| ENC000382 |  |
0.333 | D08HZC |  |
0.290 | ||
| ENC000814 |  |
0.308 | D04CRL |  |
0.227 | ||
| ENC001727 |  |
0.303 | D02KJX |  |
0.219 | ||
| ENC000403 |  |
0.286 | D0ZK8H |  |
0.219 | ||
| ENC001138 |  |
0.273 | D0A7MY |  |
0.216 | ||
| ENC001288 |  |
0.270 | D0J5DC |  |
0.216 | ||
| ENC005658 |  |
0.264 | D01FJT |  |
0.214 | ||
| ENC005660 |  |
0.264 | D06YPU |  |
0.208 | ||
| ENC005657 |  |
0.255 | D0R9BG |  |
0.200 | ||