NPs Basic Information
|
Name |
Butyl isobutyrate
|
| Molecular Formula | C8H16O2 | |
| IUPAC Name* |
butyl 2-methylpropanoate
|
|
| SMILES |
CCCCOC(=O)C(C)C
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|
| InChI |
InChI=1S/C8H16O2/c1-4-5-6-10-8(9)7(2)3/h7H,4-6H2,1-3H3
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|
| InChIKey |
JSLCOZYBKYHZNL-UHFFFAOYSA-N
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|
| Synonyms |
Butyl isobutyrate; 97-87-0; Butyl 2-methylpropanoate; Butyl isobutanoate; Propanoic acid, 2-methyl-, butyl ester; Isobutyric acid, butyl ester; n-Butyl isobutyrate; BUTYLISOBUTYRATE; FEMA No. 2188; PW9UJ5C0F3; Isobutyric acid n-butyl ester; Butyl ester of 2-methylpropanoic acid; Butyl isobutyrate; n-Butyl isobutyrate; Butyl isobutyrate (natural); EINECS 202-614-6; UNII-PW9UJ5C0F3; Isobutyric Acid Butyl Ester; AI3-24261; Isobutyric acid, butyl ester (6CI,7CI,8CI); Isobutyric acid butyl; n-Butyl iso-butyrate; butyl 2-methyl propanoate; Butyl 2-methylpropanoate #; SCHEMBL407053; Isobutyric acid n- butyl ester; BUTYL ISOBUTYRATE [FCC]; BUTYL ISOBUTYRATE [FHFI]; DTXSID9073888; FEMA 2188; CHEBI:179935; 2-methylpropanoic acid butyl ester; ZINC2041165; MFCD00048773; AKOS015839712; Butyl isobutyrate, natural, 97%, FG; Butyl isobutyrate, >=97%, FCC, FG; AS-77385; FT-0623333; I0315; F72102; Q27286785
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|
| CAS | 97-87-0 | |
| PubChem CID | 7353 | |
| 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: | 144.21 | ALogp: | 2.4 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 10 | QED Weighted: | 0.448 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.177 | MDCK Permeability: | 0.00002950 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.945 |
| 30% Bioavailability (F30%): | 0.96 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.972 | Plasma Protein Binding (PPB): | 50.39% |
| Volume Distribution (VD): | 1.011 | Fu: | 62.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.925 | CYP1A2-substrate: | 0.687 |
| CYP2C19-inhibitor: | 0.41 | CYP2C19-substrate: | 0.857 |
| CYP2C9-inhibitor: | 0.161 | CYP2C9-substrate: | 0.414 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.285 |
| CYP3A4-inhibitor: | 0.026 | CYP3A4-substrate: | 0.278 |
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ADMET: Excretion
| Clearance (CL): | 8.668 | Half-life (T1/2): | 0.713 |
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ADMET: Toxicity
| hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.016 |
| Drug-inuced Liver Injury (DILI): | 0.295 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.035 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.299 | Carcinogencity: | 0.126 |
| Eye Corrosion: | 0.95 | Eye Irritation: | 0.982 |
| Respiratory Toxicity: | 0.21 |
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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 | ||
| ENC000726 |  |
0.833 | D0ZK8H |  |
0.314 | ||
| ENC000186 |  |
0.586 | D01QLH |  |
0.297 | ||
| ENC000602 |  |
0.567 | D0AY9Q |  |
0.283 | ||
| ENC001137 |  |
0.543 | D05PLH |  |
0.281 | ||
| ENC000570 |  |
0.525 | D0Q9HF |  |
0.275 | ||
| ENC000819 |  |
0.500 | D0U7BW |  |
0.275 | ||
| ENC000645 |  |
0.488 | D0Y3KG |  |
0.268 | ||
| ENC000718 |  |
0.487 | D02KBD |  |
0.264 | ||
| ENC000245 |  |
0.472 | D00WUF |  |
0.256 | ||
| ENC000187 |  |
0.457 | D08HQK |  |
0.254 | ||