NPs Basic Information
|
Name |
Isoamyl butyrate
|
| Molecular Formula | C9H18O2 | |
| IUPAC Name* |
3-methylbutyl butanoate
|
|
| SMILES |
CCCC(=O)OCCC(C)C
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|
| InChI |
InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3
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|
| InChIKey |
PQLMXFQTAMDXIZ-UHFFFAOYSA-N
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| Synonyms |
Isoamyl butyrate; Isopentyl butyrate; 106-27-4; 3-Methylbutyl butanoate; 3-Methylbutyl butyrate; Isoamyl butanoate; Butanoic acid, 3-methylbutyl ester; ISOPENTYL BUTANOATE; Butyric acid, isopentyl ester; Isoamyl-n-butyrate; Isopentyl alcohol, butyrate; Isoamyl butylate; Isoamyl n-Butyrate; isoamylbutyrate; FEMA No. 2060; Butyric acid isoamylester; 3-Methyl-1-butyl butanoate; Isopentyl-n-butyrate; butanoic acid 3-methylbutyl ester; butyric acid isopentyl ester; 505AFM77VU; CHEBI:87422; NSC-6548; WE(4:0(3Me)/4:0); Butyric Acid Isoamyl Ester; Iso-amyl butyrate; Isoamyl butyrate (natural); CCRIS 6556; NSC 6548; EINECS 203-380-8; BRN 1702557; UNII-505AFM77VU; AI3-06126; iso amyl butanoate; Butyric acid isoamyl; iso-Amyl n-butyrate; Nat.isoamyl Butyrate; 3-Methylbutyl n-butyrate; Iso Amyl Butyrate Natural; DSSTox_CID_22059; DSSTox_RID_79909; DSSTox_GSID_42059; ISOAMYL BUTYRATE [MI]; SCHEMBL112594; ISOAMYL BUTYRATE [FCC]; ISOAMYL BUTYRATE [FHFI]; CHEMBL3187370; DTXSID3042059; NSC6548; ZINC1693597; Tox21_300384; Isoamyl butyrate, analytical standard; LMFA07010574; MFCD00044888; AKOS015907968; CS-W016198; Isoamyl butyrate, >=98%, FCC, FG; NCGC00248015-01; NCGC00254545-01; CAS-106-27-4; LS-13707; B0760; FT-0627328; E75851; Isoamyl butyrate, natural, >=98%, FCC, FG; A801410; Q49081089
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|
| CAS | 106-27-4 | |
| PubChem CID | 7795 | |
| ChEMBL ID | CHEMBL3187370 |
*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: | 2.6 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 11 | QED Weighted: | 0.574 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.233 | MDCK Permeability: | 0.00003280 |
| Pgp-inhibitor: | 0.02 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.036 |
| 30% Bioavailability (F30%): | 0.37 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.893 | Plasma Protein Binding (PPB): | 79.84% |
| Volume Distribution (VD): | 0.653 | Fu: | 21.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.968 | CYP1A2-substrate: | 0.346 |
| CYP2C19-inhibitor: | 0.674 | CYP2C19-substrate: | 0.743 |
| CYP2C9-inhibitor: | 0.575 | CYP2C9-substrate: | 0.891 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.133 |
| CYP3A4-inhibitor: | 0.057 | CYP3A4-substrate: | 0.234 |
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ADMET: Excretion
| Clearance (CL): | 12.477 | Half-life (T1/2): | 0.801 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.029 |
| Drug-inuced Liver Injury (DILI): | 0.156 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.056 | Maximum Recommended Daily Dose: | 0.015 |
| Skin Sensitization: | 0.737 | Carcinogencity: | 0.311 |
| Eye Corrosion: | 0.974 | Eye Irritation: | 0.987 |
| Respiratory Toxicity: | 0.12 |
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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 |  |
0.794 | D0AY9Q |  |
0.315 | ||
| ENC000227 |  |
0.719 | D0Y3KG |  |
0.310 | ||
| ENC001015 |  |
0.611 | D0ZK8H |  |
0.289 | ||
| ENC000448 |  |
0.579 | D05PLH |  |
0.288 | ||
| ENC000603 |  |
0.576 | D00WUF |  |
0.267 | ||
| ENC000245 |  |
0.556 | D0Q7ZQ |  |
0.266 | ||
| ENC000228 |  |
0.525 | D0Q9HF |  |
0.256 | ||
| ENC000226 |  |
0.515 | D0U7BW |  |
0.256 | ||
| ENC001137 |  |
0.500 | D02KBD |  |
0.250 | ||
| ENC000645 |  |
0.488 | D0G2KD |  |
0.247 | ||