NPs Basic Information
|
Name |
Isobutyl isovalerate
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| Molecular Formula | C9H18O2 | |
| IUPAC Name* |
2-methylpropyl 3-methylbutanoate
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| SMILES |
CC(C)CC(=O)OCC(C)C
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|
| InChI |
InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3
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| InChIKey |
KEBDNKNVCHQIJU-UHFFFAOYSA-N
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| Synonyms |
ISOBUTYL ISOVALERATE; 589-59-3; 2-Methylpropyl 3-methylbutanoate; Butanoic acid, 3-methyl-, 2-methylpropyl ester; Isovaleric acid, isobutyl ester; 2-Methylpropyl isovalerate; 2-Methylpropyl 3-methylbutyrate; Isobutyl isopentanoate; Isobutyl 3-methylpropanoate; Isobutylisovalerate; Isovaleric Acid Isobutyl Ester; Isobutyl 3-methylbutanoate; FEMA No. 3369; NSC 6993; 6VCJ0UB168; NSC-6993; Isobutyl isovalerate (natural); 2-methylpropyl-3-methylbutyrate; EINECS 209-653-8; BRN 1702649; UNII-6VCJ0UB168; AI3-33586; MFCD00048349; 3-Methylbutanoic acid 2-methylpropyl ester; Butyl isovalerate, natural; SCHEMBL128660; DTXSID5060431; CHEBI:89086; FEMA 3369; ISOBUTYL ISOVALERATE [MI]; NSC6993; ZINC1566476; WLN: 1Y1&1VO1Y1&1; LMFA07010727; AKOS024437963; Isobutyl isovalerate, >=98.0% (GC); LS-13709; 2-METHYL PROPYL 3-METHYL BUTYRATE; DB-053295; CS-0199173; FT-0627360; I0197; 2-METHYLPROPYL 3-METHYLBUTYRATE [FHFI]; E79207; 2-METHYL PROPYL 3-METHYL BUTYRATE [FCC]; A869314; Isobutyl isovalerate, natural (US), >=99%, FG; Q27161264
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| CAS | 589-59-3 | |
| PubChem CID | 11514 | |
| 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: | 158.24 | ALogp: | 2.7 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 11 | QED Weighted: | 0.588 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.238 | MDCK Permeability: | 0.00003350 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.205 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.946 | Plasma Protein Binding (PPB): | 71.10% |
| Volume Distribution (VD): | 0.883 | Fu: | 29.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.653 | CYP1A2-substrate: | 0.109 |
| CYP2C19-inhibitor: | 0.186 | CYP2C19-substrate: | 0.835 |
| CYP2C9-inhibitor: | 0.462 | CYP2C9-substrate: | 0.63 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.07 |
| CYP3A4-inhibitor: | 0.02 | CYP3A4-substrate: | 0.264 |
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ADMET: Excretion
| Clearance (CL): | 13.292 | Half-life (T1/2): | 0.836 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.054 |
| Drug-inuced Liver Injury (DILI): | 0.524 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.137 | Maximum Recommended Daily Dose: | 0.012 |
| Skin Sensitization: | 0.81 | Carcinogencity: | 0.22 |
| Eye Corrosion: | 0.978 | Eye Irritation: | 0.988 |
| Respiratory Toxicity: | 0.114 |
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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 | ||
| ENC000448 |  |
0.686 | D00WUF |  |
0.302 | ||
| ENC000187 |  |
0.606 | D0B2OT |  |
0.279 | ||
| ENC000241 |  |
0.594 | D0ZK8H |  |
0.263 | ||
| ENC000246 |  |
0.500 | D0Q9HF |  |
0.262 | ||
| ENC001137 |  |
0.474 | D07ZTO |  |
0.250 | ||
| ENC000228 |  |
0.463 | D04MWJ |  |
0.250 | ||
| ENC000819 |  |
0.436 | D0K3LW |  |
0.238 | ||
| ENC000645 |  |
0.432 | D0R1QE |  |
0.236 | ||
| ENC000237 |  |
0.406 | D0P7VJ |  |
0.234 | ||
| ENC000227 |  |
0.385 | D0U7BW |  |
0.233 | ||