NPs Basic Information
|
Name |
Octyl valerate
|
| Molecular Formula | C13H26O2 | |
| IUPAC Name* |
octyl pentanoate
|
|
| SMILES |
CCCCCCCCOC(=O)CCCC
|
|
| InChI |
InChI=1S/C13H26O2/c1-3-5-7-8-9-10-12-15-13(14)11-6-4-2/h3-12H2,1-2H3
|
|
| InChIKey |
OUYCCOBIJYUMAK-UHFFFAOYSA-N
|
|
| Synonyms |
Octyl valerate; Octyl pentanoate; 5451-85-4; Pentanoic acid, octyl ester; Valeric acid, octyl ester; 55H4EAM9WA; AI3-30577; NSC-21870; Octyl pentanoate #; EINECS 226-687-9; Valeric acid octyl ester; pentanoic acid octyl ester; UNII-55H4EAM9WA; SCHEMBL523278; DTXSID00202926; NSC21870; ZINC1584009; NSC 21870
|
|
| CAS | 5451-85-4 | |
| PubChem CID | 79545 | |
| 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: | 214.34 | ALogp: | 4.8 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 15 | QED Weighted: | 0.389 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.52 | MDCK Permeability: | 0.00002260 |
| Pgp-inhibitor: | 0.515 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.977 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.495 | Plasma Protein Binding (PPB): | 96.06% |
| Volume Distribution (VD): | 0.686 | Fu: | 3.47% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.967 | CYP1A2-substrate: | 0.289 |
| CYP2C19-inhibitor: | 0.757 | CYP2C19-substrate: | 0.17 |
| CYP2C9-inhibitor: | 0.536 | CYP2C9-substrate: | 0.843 |
| CYP2D6-inhibitor: | 0.077 | CYP2D6-substrate: | 0.085 |
| CYP3A4-inhibitor: | 0.361 | CYP3A4-substrate: | 0.116 |
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ADMET: Excretion
| Clearance (CL): | 9.406 | Half-life (T1/2): | 0.573 |
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ADMET: Toxicity
| hERG Blockers: | 0.199 | Human Hepatotoxicity (H-HT): | 0.019 |
| Drug-inuced Liver Injury (DILI): | 0.102 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.059 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.933 | Carcinogencity: | 0.137 |
| Eye Corrosion: | 0.97 | Eye Irritation: | 0.98 |
| Respiratory Toxicity: | 0.638 |
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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 | ||
| ENC000655 |  |
0.786 | D0AY9Q |  |
0.527 | ||
| ENC000248 |  |
0.723 | D05ATI |  |
0.459 | ||
| ENC001234 |  |
0.700 | D00MLW |  |
0.416 | ||
| ENC000494 |  |
0.647 | D0Z5SM |  |
0.412 | ||
| ENC000249 |  |
0.625 | D0G2KD |  |
0.405 | ||
| ENC000260 |  |
0.615 | D0XN8C |  |
0.384 | ||
| ENC000279 |  |
0.612 | D07ILQ |  |
0.378 | ||
| ENC000854 |  |
0.612 | D0Z5BC |  |
0.368 | ||
| ENC001218 |  |
0.612 | D03ZJE |  |
0.365 | ||
| ENC001257 |  |
0.607 | D06ORU |  |
0.351 | ||