NPs Basic Information
|
Name |
Pentyl valerate
|
| Molecular Formula | C10H20O2 | |
| IUPAC Name* |
pentyl pentanoate
|
|
| SMILES |
CCCCCOC(=O)CCCC
|
|
| InChI |
InChI=1S/C10H20O2/c1-3-5-7-9-12-10(11)8-6-4-2/h3-9H2,1-2H3
|
|
| InChIKey |
FGPPDYNPZTUNIU-UHFFFAOYSA-N
|
|
| Synonyms |
Pentyl valerate; Amyl valerate; 2173-56-0; Pentyl pentanoate; n-Pentyl valerate; Pentanoic acid, pentyl ester; Amyl valerianate; Valeric acid, pentyl ester; 1-Pentyl n-valerate; Pentanoic Acid Pentyl Ester; Valeric Acid Pentyl Ester; NSC 76414; NSC-76414; 694D4BU139; Amyl Pentanoate; Amylvalerianat; pentyl pentenoate; N-Amyl N-valerate; EINECS 218-528-7; MFCD00042904; BRN 1754427; AI3-01269; Pentanoicacid,pentyl ester; DSSTox_CID_22218; DSSTox_RID_79962; DSSTox_GSID_42218; SCHEMBL329057; Pentyl ester of pentanoic acid; CHEMBL3187606; DTXSID8042218; UNII-694D4BU139; CAA17356; NSC76414; ZINC1707855; Tox21_302212; Pentyl valerate, >=97.0% (GC); AKOS015903246; NCGC00255847-01; CAS-2173-56-0; DB-003757; FT-0686711; P1929; 4-02-00-00872 (Beilstein Handbook Reference); J-014260; Q3374901
|
|
| CAS | 2173-56-0 | |
| PubChem CID | 62433 | |
| ChEMBL ID | CHEMBL3187606 |
*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: | 172.26 | ALogp: | 3.3 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 12 | QED Weighted: | 0.432 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.387 | MDCK Permeability: | 0.00002850 |
| Pgp-inhibitor: | 0.516 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.879 |
| 30% Bioavailability (F30%): | 0.964 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.875 | Plasma Protein Binding (PPB): | 89.46% |
| Volume Distribution (VD): | 0.549 | Fu: | 14.60% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.983 | CYP1A2-substrate: | 0.586 |
| CYP2C19-inhibitor: | 0.799 | CYP2C19-substrate: | 0.428 |
| CYP2C9-inhibitor: | 0.57 | CYP2C9-substrate: | 0.737 |
| CYP2D6-inhibitor: | 0.054 | CYP2D6-substrate: | 0.119 |
| CYP3A4-inhibitor: | 0.147 | CYP3A4-substrate: | 0.166 |
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ADMET: Excretion
| Clearance (CL): | 11.326 | Half-life (T1/2): | 0.76 |
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ADMET: Toxicity
| hERG Blockers: | 0.117 | Human Hepatotoxicity (H-HT): | 0.022 |
| Drug-inuced Liver Injury (DILI): | 0.088 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.068 | Maximum Recommended Daily Dose: | 0.015 |
| Skin Sensitization: | 0.87 | Carcinogencity: | 0.221 |
| Eye Corrosion: | 0.972 | Eye Irritation: | 0.983 |
| Respiratory Toxicity: | 0.31 |
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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 | ||
| ENC000742 |  |
0.786 | D0AY9Q |  |
0.563 | ||
| ENC000245 |  |
0.667 | D01QLH |  |
0.375 | ||
| ENC000371 |  |
0.583 | D06ORU |  |
0.357 | ||
| ENC000645 |  |
0.581 | D00MLW |  |
0.315 | ||
| ENC000248 |  |
0.565 | D05ATI |  |
0.311 | ||
| ENC001234 |  |
0.550 | D0G2KD |  |
0.301 | ||
| ENC000718 |  |
0.548 | D0Y3KG |  |
0.283 | ||
| ENC000570 |  |
0.545 | D0Z5SM |  |
0.279 | ||
| ENC000253 |  |
0.537 | D0X4FM |  |
0.271 | ||
| ENC000855 |  |
0.525 | D0H2SY |  |
0.270 | ||