NPs Basic Information
|
Name |
Formic acid, dec-2-yl ester
|
| Molecular Formula | C11H22O2 | |
| IUPAC Name* |
decan-2-yl formate
|
|
| SMILES |
CCCCCCCCC(C)OC=O
|
|
| InChI |
InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-11(2)13-10-12/h10-11H,3-9H2,1-2H3
|
|
| InChIKey |
XKLKJUUXCXIMLW-UHFFFAOYSA-N
|
|
| Synonyms |
SCHEMBL93120; Formic acid, dec-2-yl ester; Formic acid 1-methylnonyl ester
|
|
| CAS | NA | |
| PubChem CID | 21613589 | |
| 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: | 186.29 | ALogp: | 4.5 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 13 | QED Weighted: | 0.401 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.527 | MDCK Permeability: | 0.00003180 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.953 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.997 | Plasma Protein Binding (PPB): | 82.38% |
| Volume Distribution (VD): | 1.321 | Fu: | 9.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.943 | CYP1A2-substrate: | 0.283 |
| CYP2C19-inhibitor: | 0.478 | CYP2C19-substrate: | 0.198 |
| CYP2C9-inhibitor: | 0.361 | CYP2C9-substrate: | 0.779 |
| CYP2D6-inhibitor: | 0.142 | CYP2D6-substrate: | 0.112 |
| CYP3A4-inhibitor: | 0.217 | CYP3A4-substrate: | 0.143 |
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ADMET: Excretion
| Clearance (CL): | 3.95 | Half-life (T1/2): | 0.439 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.111 |
| Drug-inuced Liver Injury (DILI): | 0.23 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.013 | Maximum Recommended Daily Dose: | 0.033 |
| Skin Sensitization: | 0.945 | Carcinogencity: | 0.743 |
| Eye Corrosion: | 0.972 | Eye Irritation: | 0.975 |
| Respiratory Toxicity: | 0.457 |
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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 | ||
| ENC000268 |  |
0.595 | D05ATI |  |
0.361 | ||
| ENC000558 |  |
0.568 | D0G2KD |  |
0.324 | ||
| ENC000606 |  |
0.561 | D0Z5SM |  |
0.324 | ||
| ENC000459 |  |
0.537 | D0Z5BC |  |
0.309 | ||
| ENC000420 |  |
0.537 | D0AY9Q |  |
0.300 | ||
| ENC000797 |  |
0.535 | D0I4DQ |  |
0.296 | ||
| ENC000490 |  |
0.532 | D0E4WR |  |
0.291 | ||
| ENC001155 |  |
0.532 | D01QLH |  |
0.289 | ||
| ENC000778 |  |
0.532 | D03ZJE |  |
0.284 | ||
| ENC001237 |  |
0.532 | D0XN8C |  |
0.284 | ||