NPs Basic Information
|
Name |
Isobutyl hexanoate
|
| Molecular Formula | C10H20O2 | |
| IUPAC Name* |
2-methylpropyl hexanoate
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|
| SMILES |
CCCCCC(=O)OCC(C)C
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|
| InChI |
InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3
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| InChIKey |
UXUPPWPIGVTVQI-UHFFFAOYSA-N
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|
| Synonyms |
Isobutyl hexanoate; 105-79-3; Isobutyl caproate; 2-METHYLPROPYL HEXANOATE; Hexanoic acid, 2-methylpropyl ester; Hexanoic acid, isobutyl ester; n-Caproic acid isobutyl ester; 2-Methyl-1-propyl caproate; FEMA No. 2202; Hexanoic Acid Isobutyl Ester; iso-Butyl n-hexanoate; 2A3X4W9GZ0; Isobutyl caproate (natural); EINECS 203-332-6; UNII-2A3X4W9GZ0; AI3-24254; Isobutylhexanoate; SCHEMBL129293; CHEMBL4647902; DTXSID0059322; ISOBUTYL HEXANOATE [FCC]; CHEBI:87421; FEMA 2202; ISOBUTYL HEXANOATE [FHFI]; hexanoic acid 2-methylpropyl ester; Isobutyl hexanoate, >=98%, FG; ZINC2041122; LMFA07010729; MFCD00048870; Isobutyl hexanoate, natural, >=95%; AKOS015904122; CS-W010767; AS-75504; FT-0627358; H0110; A895938; Q27159615; Isobutyl hexanoate; n-Caproic acid isobutyl ester; 2-Methyl-1-propyl caproate
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|
| CAS | 105-79-3 | |
| PubChem CID | 7775 | |
| ChEMBL ID | CHEMBL4647902 |
*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: | 172.26 | ALogp: | 3.4 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 12 | QED Weighted: | 0.452 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.293 | MDCK Permeability: | 0.00002610 |
| Pgp-inhibitor: | 0.044 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.147 |
| 30% Bioavailability (F30%): | 0.488 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.912 | Plasma Protein Binding (PPB): | 86.74% |
| Volume Distribution (VD): | 0.65 | Fu: | 13.72% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.924 | CYP1A2-substrate: | 0.396 |
| CYP2C19-inhibitor: | 0.464 | CYP2C19-substrate: | 0.695 |
| CYP2C9-inhibitor: | 0.543 | CYP2C9-substrate: | 0.846 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.072 |
| CYP3A4-inhibitor: | 0.059 | CYP3A4-substrate: | 0.221 |
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ADMET: Excretion
| Clearance (CL): | 11.045 | Half-life (T1/2): | 0.836 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.032 |
| Drug-inuced Liver Injury (DILI): | 0.185 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.121 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.828 | Carcinogencity: | 0.309 |
| Eye Corrosion: | 0.97 | Eye Irritation: | 0.983 |
| Respiratory Toxicity: | 0.245 |
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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 | ||
| ENC000718 |  |
0.641 | D0AY9Q |  |
0.370 | ||
| ENC001015 |  |
0.564 | D01QLH |  |
0.317 | ||
| ENC000645 |  |
0.558 | D0G2KD |  |
0.306 | ||
| ENC000235 |  |
0.556 | D00MLW |  |
0.303 | ||
| ENC000231 |  |
0.525 | D0H2YX |  |
0.278 | ||
| ENC000726 |  |
0.525 | D05PLH |  |
0.274 | ||
| ENC000371 |  |
0.514 | D0FD0H |  |
0.273 | ||
| ENC000253 |  |
0.512 | D0ZK8H |  |
0.268 | ||
| ENC000655 |  |
0.512 | D0ZI4H |  |
0.261 | ||
| ENC000248 |  |
0.479 | D0Y3KG |  |
0.261 | ||