NPs Basic Information
|
Name |
Isoamyl propionate
|
| Molecular Formula | C8H16O2 | |
| IUPAC Name* |
3-methylbutyl propanoate
|
|
| SMILES |
CCC(=O)OCCC(C)C
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|
| InChI |
InChI=1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3
|
|
| InChIKey |
XAOGXQMKWQFZEM-UHFFFAOYSA-N
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|
| Synonyms |
Isoamyl propionate; 105-68-0; 3-Methylbutyl propanoate; Isopentyl propionate; ISOAMYL PROPANOATE; 3-Methylbutyl propionate; Isopentyl propanoate; Isopentyl alcohol, propionate; 1-Butanol, 3-methyl-, propanoate; iso-Pentyl propionate; Propionic acid, isopentyl ester; 3-Methyl-1-butyl propanoate; 1-Butanol, 3-methyl-, 1-propanoate; FEMA No. 2082; NSC 7932; iso-Amyl n-propionate; Propionic Acid Isoamyl Ester; NSC-7932; 2A8739M82Z; WE(4:0(3Me)/3:0); Isoamyl propionate (natural); EINECS 203-322-1; BRN 1747359; AI3-33594; UNII-2A8739M82Z; Propionic acid isoamyl; 1-Butanol, propanoate; 3-methyl butyl propanoate; propionic acid isopentyl ester; AMYL PROPIONATE [FCC]; SCHEMBL126952; DTXSID5047613; CHEBI:87419; FEMA 2082; NATURAL ISOAMYL PROPIONATE; ISOAMYL PROPIONATE [FHFI]; NSC7932; ZINC1586316; LMFA07010573; MFCD00048611; AKOS015907837; Isoamyl propionate, >=98%, FCC, FG; LS-13518; FT-0627324; I0677; Isoamyl propionate, natural, >=98%, FCC, FG; Q10869280
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|
| CAS | 105-68-0 | |
| PubChem CID | 7772 | |
| 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: | 2.5 |
| 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: | 0.567 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.163 | MDCK Permeability: | 0.00003420 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.017 |
| 30% Bioavailability (F30%): | 0.163 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.924 | Plasma Protein Binding (PPB): | 70.06% |
| Volume Distribution (VD): | 0.638 | Fu: | 32.58% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.955 | CYP1A2-substrate: | 0.182 |
| CYP2C19-inhibitor: | 0.502 | CYP2C19-substrate: | 0.698 |
| CYP2C9-inhibitor: | 0.365 | CYP2C9-substrate: | 0.605 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.147 |
| CYP3A4-inhibitor: | 0.036 | CYP3A4-substrate: | 0.269 |
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ADMET: Excretion
| Clearance (CL): | 12.44 | Half-life (T1/2): | 0.795 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.029 |
| Drug-inuced Liver Injury (DILI): | 0.189 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.724 | Carcinogencity: | 0.186 |
| Eye Corrosion: | 0.969 | Eye Irritation: | 0.982 |
| Respiratory Toxicity: | 0.113 |
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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 | ||
| ENC000231 |  |
0.719 | D0ZK8H |  |
0.314 | ||
| ENC000718 |  |
0.657 | D00WUF |  |
0.286 | ||
| ENC000603 |  |
0.633 | D0Q9HF |  |
0.275 | ||
| ENC000448 |  |
0.629 | D0U7BW |  |
0.275 | ||
| ENC001137 |  |
0.543 | D0Y3KG |  |
0.268 | ||
| ENC001015 |  |
0.528 | D02KBD |  |
0.264 | ||
| ENC000241 |  |
0.485 | D0R6BR |  |
0.259 | ||
| ENC000224 |  |
0.467 | D05PLH |  |
0.259 | ||
| ENC000645 |  |
0.452 | D0O6KE |  |
0.244 | ||
| ENC001187 |  |
0.444 | D0AY9Q |  |
0.236 | ||