NPs Basic Information
|
Name |
Pentyl isobutyrate
|
| Molecular Formula | C9H18O2 | |
| IUPAC Name* |
pentyl 2-methylpropanoate
|
|
| SMILES |
CCCCCOC(=O)C(C)C
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|
| InChI |
InChI=1S/C9H18O2/c1-4-5-6-7-11-9(10)8(2)3/h8H,4-7H2,1-3H3
|
|
| InChIKey |
UYGGIIOLYXRSQY-UHFFFAOYSA-N
|
|
| Synonyms |
Amyl isobutyrate; Pentyl isobutyrate; 2445-72-9; Pentyl 2-methylpropanoate; Propanoic acid, 2-methyl-, pentyl ester; Isobutyric acid, pentyl ester; Amylisobutyrate; Propanoic acid,2-methyl-, pentyl ester; 7UEX06WJZW; Pentyl 2-methylpropionate; UNII-7UEX06WJZW; Amylisobutyrat; Amyl Isobuyrate; Pentyl isobutanoate; EINECS 219-494-6; n-pentyl isobutyrate; N-Amyl iso-butyrate; 1-Pentyl isobutyrate; AI3-06017; Isobutyric acid pentyl ester; Pentyl 2-methylpropanoate #; SCHEMBL332803; DTXSID5074341; N-PENTYL 2-METHYLPROPANOATE; ZINC1841212; AKOS006239511; 2-METHYLPROPIONIC ACID PENTYL ESTER; FT-0622374; Q27268865
|
|
| CAS | 2445-72-9 | |
| PubChem CID | 75554 | |
| 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: | 3.0 |
| 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: | 0.454 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.241 | MDCK Permeability: | 0.00002740 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.974 |
| 30% Bioavailability (F30%): | 0.973 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.953 | Plasma Protein Binding (PPB): | 61.07% |
| Volume Distribution (VD): | 1.015 | Fu: | 51.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.946 | CYP1A2-substrate: | 0.721 |
| CYP2C19-inhibitor: | 0.542 | CYP2C19-substrate: | 0.833 |
| CYP2C9-inhibitor: | 0.283 | CYP2C9-substrate: | 0.505 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.236 |
| CYP3A4-inhibitor: | 0.041 | CYP3A4-substrate: | 0.26 |
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ADMET: Excretion
| Clearance (CL): | 8.24 | Half-life (T1/2): | 0.598 |
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ADMET: Toxicity
| hERG Blockers: | 0.046 | Human Hepatotoxicity (H-HT): | 0.015 |
| Drug-inuced Liver Injury (DILI): | 0.255 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.01 |
| Skin Sensitization: | 0.392 | Carcinogencity: | 0.165 |
| Eye Corrosion: | 0.95 | Eye Irritation: | 0.982 |
| Respiratory Toxicity: | 0.241 |
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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 | ||
| ENC000188 |  |
0.833 | D01QLH |  |
0.417 | ||
| ENC000570 |  |
0.641 | D0AY9Q |  |
0.365 | ||
| ENC000645 |  |
0.600 | D0ZK8H |  |
0.289 | ||
| ENC000186 |  |
0.531 | D05PLH |  |
0.288 | ||
| ENC000228 |  |
0.525 | D0Y3KG |  |
0.279 | ||
| ENC001137 |  |
0.500 | D08HQK |  |
0.262 | ||
| ENC000718 |  |
0.488 | D00HCQ |  |
0.260 | ||
| ENC000655 |  |
0.476 | D0Q9HF |  |
0.256 | ||
| ENC000602 |  |
0.471 | D0U7BW |  |
0.256 | ||
| ENC000819 |  |
0.462 | D02KBD |  |
0.250 | ||