NPs Basic Information
|
Name |
Isopentyl isobutyrate
|
| Molecular Formula | C9H18O2 | |
| IUPAC Name* |
3-methylbutyl 2-methylpropanoate
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|
| SMILES |
CC(C)CCOC(=O)C(C)C
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|
| InChI |
InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3
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|
| InChIKey |
VFTGLSWXJMRZNB-UHFFFAOYSA-N
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|
| Synonyms |
Isoamyl isobutyrate; Isopentyl isobutyrate; 2050-01-3; 3-Methylbutyl 2-methylpropanoate; Propanoic acid, 2-methyl-, 3-methylbutyl ester; 3-Methylbutyl isobutyrate; Isobutyric acid, isopentyl ester; Isoamyl 2-methylpropanoate; Isoamyl isobutanoate; Isopentyl 2-methylpropanoate; 3-Methyl-1-butyl isobutyrate; Isopentyl alcohol, isobutyrate; Isopentyl isobutanoate; iso-Amyl iso-butyrate; RF0ZT103EG; FEMA No. 3507; 3-Methylbutyl 2-methylpropionate; Isobutyric Acid Isoamyl Ester; WE(4:0(3Me)/3:0(2Me)); Isobutyric acid isoamyl; UNII-RF0ZT103EG; iso amyl 2-methyl propanoate; SCHEMBL351059; Isopentyl 2-methylpropanoate #; DTXSID0062131; CHEBI:87537; FEMA 3507; ISOAMYL ISOBUTYRATE [FCC]; Isoamyl isobutyrate, >=98%, FG; CAA05001; ZINC2515951; EINECS 218-078-1; LMFA07010572; MFCD00053719; AKOS015907978; Isoamyl isobutyrate, natural, 98%, FG; AS-14782; 2-methylpropanoic acid 3-methylbutyl ester; 3-Methylbutyl 2-methylpropanoate (natural); AI3-33583; CS-0128834; FT-0627322; I0676; E81487; 3-METHYLBUTYL 2-METHYLPROPANOATE [FHFI]; A814610; Q27159709
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|
| CAS | 2050-01-3 | |
| PubChem CID | 519786 | |
| 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: | 2.8 |
| 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: | -4.163 | MDCK Permeability: | 0.00003190 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.772 |
| 30% Bioavailability (F30%): | 0.794 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.933 | Plasma Protein Binding (PPB): | 56.44% |
| Volume Distribution (VD): | 1.064 | Fu: | 48.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.89 | CYP1A2-substrate: | 0.277 |
| CYP2C19-inhibitor: | 0.367 | CYP2C19-substrate: | 0.884 |
| CYP2C9-inhibitor: | 0.344 | CYP2C9-substrate: | 0.601 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.189 |
| CYP3A4-inhibitor: | 0.025 | CYP3A4-substrate: | 0.295 |
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ADMET: Excretion
| Clearance (CL): | 9.382 | Half-life (T1/2): | 0.595 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.021 |
| Drug-inuced Liver Injury (DILI): | 0.328 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.248 | Carcinogencity: | 0.161 |
| Eye Corrosion: | 0.939 | Eye Irritation: | 0.981 |
| Respiratory Toxicity: | 0.181 |
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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 | ||
| ENC000187 |  |
0.656 | D0Q9HF |  |
0.293 | ||
| ENC000448 |  |
0.639 | D0B2OT |  |
0.279 | ||
| ENC000603 |  |
0.594 | D0U9QU |  |
0.275 | ||
| ENC000819 |  |
0.556 | D00WUF |  |
0.273 | ||
| ENC000227 |  |
0.543 | D0ZK8H |  |
0.263 | ||
| ENC000188 |  |
0.543 | D0U7BW |  |
0.262 | ||
| ENC000231 |  |
0.500 | D0O6KE |  |
0.253 | ||
| ENC000726 |  |
0.500 | D04MWJ |  |
0.250 | ||
| ENC000186 |  |
0.500 | D07ZTO |  |
0.250 | ||
| ENC000397 |  |
0.474 | D0R1QE |  |
0.236 | ||