NPs Basic Information
|
Name |
Methyl isobutyrate
|
| Molecular Formula | C5H10O2 | |
| IUPAC Name* |
methyl 2-methylpropanoate
|
|
| SMILES |
CC(C)C(=O)OC
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|
| InChI |
InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3
|
|
| InChIKey |
BHIWKHZACMWKOJ-UHFFFAOYSA-N
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|
| Synonyms |
METHYL ISOBUTYRATE; 547-63-7; Methyl 2-methylpropanoate; Propanoic acid, 2-methyl-, methyl ester; Methyl isobutanoate; Methyl 2-methylpropionate; Isobutyric acid, methyl ester; methylisobutyrate; ISOBUTYRIC ACID METHYL ESTER; 106989-11-1; FEMA No. 2694; Methylester kyseliny isomaselne; NSC 126780; 26161-42-2; 2-methylpropanoic acid methyl ester; EM286QL922; NSC-126780; MFCD00166383; Methyl isobutyrate (natural); EINECS 208-929-5; Methylester kyseliny isomaselne [Czech]; BRN 1740720; UNII-EM286QL922; MFCD00008914; Isobutyric acid methyl; Methyl methylpropanoate; methyl 2-methylproponate; Methyl isobutyrate, 99%; Isobutyric acid-methyl ester; SCHEMBL66536; iso butyric acid methyl ester; (CH3)2CHC(O)OCH3; Methyl isobutyrate, 99%, FG; WLN: 1Y1&VO1; METHYL ISOBUTYRATE [MI]; DTXSID5060275; METHYL ISOBUTYRATE [FCC]; CHEBI:73689; FEMA 2694; METHYL ISOBUTYRATE [FHFI]; Methyl isobutyrate, natural, 98%; ZINC388287; BBA16142; CS-D1465; MFCD00131929; NSC126780; 2-Methyl-propanoic acid, methyl ester; AKOS005259719; AT32202; BP-30192; BS-22318; FT-0628333; I0106; M0088; EN300-49191; A830359; Q146123; J-522610; Q27143856
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|
| CAS | 547-63-7 | |
| PubChem CID | 11039 | |
| 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: | 102.13 | ALogp: | 1.2 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 7 | QED Weighted: | 0.465 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.193 | MDCK Permeability: | 0.00003500 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.194 |
| 30% Bioavailability (F30%): | 0.846 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.99 | Plasma Protein Binding (PPB): | 18.94% |
| Volume Distribution (VD): | 0.993 | Fu: | 83.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.609 | CYP1A2-substrate: | 0.655 |
| CYP2C19-inhibitor: | 0.12 | CYP2C19-substrate: | 0.894 |
| CYP2C9-inhibitor: | 0.016 | CYP2C9-substrate: | 0.268 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.522 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.346 |
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ADMET: Excretion
| Clearance (CL): | 8.099 | Half-life (T1/2): | 0.812 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.073 |
| Drug-inuced Liver Injury (DILI): | 0.274 | AMES Toxicity: | 0.028 |
| Rat Oral Acute Toxicity: | 0.069 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.229 | Carcinogencity: | 0.058 |
| Eye Corrosion: | 0.947 | Eye Irritation: | 0.982 |
| Respiratory Toxicity: | 0.11 |
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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 | ||
| ENC000186 |  |
0.542 | D0ZK8H |  |
0.321 | ||
| ENC001288 |  |
0.452 | D04MWJ |  |
0.257 | ||
| ENC000187 |  |
0.448 | D07ZTO |  |
0.257 | ||
| ENC000188 |  |
0.433 | D09PUL |  |
0.250 | ||
| ENC000149 |  |
0.429 | D08QGD |  |
0.240 | ||
| ENC000682 |  |
0.429 | D00ZOF |  |
0.240 | ||
| ENC001137 |  |
0.406 | D0A7MY |  |
0.229 | ||
| ENC000819 |  |
0.406 | D0B2OT |  |
0.222 | ||
| ENC000726 |  |
0.394 | D0FM2P |  |
0.219 | ||
| ENC001138 |  |
0.379 | D00WUF |  |
0.216 | ||