NPs Basic Information
|
Name |
Fluoroacetic acid, dodecyl ester
|
| Molecular Formula | C14H27FO2 | |
| IUPAC Name* |
dodecyl 2-fluoroacetate
|
|
| SMILES |
CCCCCCCCCCCCOC(=O)CF
|
|
| InChI |
InChI=1S/C14H27FO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-14(16)13-15/h2-13H2,1H3
|
|
| InChIKey |
QCIZEGZMCVOSCR-UHFFFAOYSA-N
|
|
| Synonyms |
Fluoroacetic acid, dodecyl ester; Lauryl fluoroacetate; Dodecyl fluoroacetate; Dodecyl fluoroacetate #; NIOSH/AH7002000; Acetic acid, fluoro-, dodecyl ester; AH70020000
|
|
| CAS | NA | |
| PubChem CID | 549944 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 246.36 | ALogp: | 6.0 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 13 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 17 | QED Weighted: | 0.36 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.721 | MDCK Permeability: | 0.00003070 |
| Pgp-inhibitor: | 0.148 | Pgp-substrate: | 0.015 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.951 |
| 30% Bioavailability (F30%): | 0.97 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.528 | Plasma Protein Binding (PPB): | 96.71% |
| Volume Distribution (VD): | 1.129 | Fu: | 2.22% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.926 | CYP1A2-substrate: | 0.199 |
| CYP2C19-inhibitor: | 0.653 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.412 | CYP2C9-substrate: | 0.827 |
| CYP2D6-inhibitor: | 0.061 | CYP2D6-substrate: | 0.096 |
| CYP3A4-inhibitor: | 0.416 | CYP3A4-substrate: | 0.106 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.305 | Half-life (T1/2): | 0.407 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.04 | Human Hepatotoxicity (H-HT): | 0.143 |
| Drug-inuced Liver Injury (DILI): | 0.11 | AMES Toxicity: | 0.13 |
| Rat Oral Acute Toxicity: | 0.962 | Maximum Recommended Daily Dose: | 0.121 |
| Skin Sensitization: | 0.77 | Carcinogencity: | 0.797 |
| Eye Corrosion: | 0.982 | Eye Irritation: | 0.987 |
| Respiratory Toxicity: | 0.987 |
——————————————————————————————————————————
*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 | ||
| ENC000494 |  |
0.698 | D05ATI |  |
0.610 | ||
| ENC000327 |  |
0.667 | D0Z5SM |  |
0.569 | ||
| ENC001234 |  |
0.662 | D07ILQ |  |
0.500 | ||
| ENC000495 |  |
0.661 | D0O1PH |  |
0.443 | ||
| ENC001157 |  |
0.656 | D00FGR |  |
0.430 | ||
| ENC000604 |  |
0.655 | D0AY9Q |  |
0.429 | ||
| ENC000424 |  |
0.641 | D00AOJ |  |
0.402 | ||
| ENC000378 |  |
0.632 | D0XN8C |  |
0.372 | ||
| ENC000642 |  |
0.632 | D0P1RL |  |
0.368 | ||
| ENC000739 |  |
0.625 | D00MLW |  |
0.361 | ||