NPs Basic Information
|
Name |
6-Tetradecanesulfonic acid, butyl ester
|
| Molecular Formula | C18H38O3S | |
| IUPAC Name* |
butyl tetradecane-6-sulfonate
|
|
| SMILES |
CCCCCCCCC(CCCCC)S(=O)(=O)OCCCC
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|
| InChI |
InChI=1S/C18H38O3S/c1-4-7-10-11-12-14-16-18(15-13-8-5-2)22(19,20)21-17-9-6-3/h18H,4-17H2,1-3H3
|
|
| InChIKey |
IUOLOMPNSNUSAF-UHFFFAOYSA-N
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|
| Synonyms |
6-Tetradecanesulfonic acid, butyl ester; Butyl 6-tetradecanesulfonate #; Tetradecane-6-sulfonic acid butyl ester
|
|
| CAS | NA | |
| PubChem CID | 551402 | |
| 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: | 334.6 | ALogp: | 7.3 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 16 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 51.8 | Aromatic Rings: | 0 |
| Heavy Atoms: | 22 | QED Weighted: | 0.259 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.682 | MDCK Permeability: | 0.00001610 |
| Pgp-inhibitor: | 0.127 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.984 |
| 30% Bioavailability (F30%): | 0.935 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.09 | Plasma Protein Binding (PPB): | 97.90% |
| Volume Distribution (VD): | 1.345 | Fu: | 1.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.182 | CYP1A2-substrate: | 0.567 |
| CYP2C19-inhibitor: | 0.266 | CYP2C19-substrate: | 0.864 |
| CYP2C9-inhibitor: | 0.254 | CYP2C9-substrate: | 0.63 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.036 |
| CYP3A4-inhibitor: | 0.098 | CYP3A4-substrate: | 0.056 |
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ADMET: Excretion
| Clearance (CL): | 4.342 | Half-life (T1/2): | 0.044 |
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ADMET: Toxicity
| hERG Blockers: | 0.194 | Human Hepatotoxicity (H-HT): | 0.764 |
| Drug-inuced Liver Injury (DILI): | 0.849 | AMES Toxicity: | 0.058 |
| Rat Oral Acute Toxicity: | 0.013 | Maximum Recommended Daily Dose: | 0.777 |
| Skin Sensitization: | 0.939 | Carcinogencity: | 0.352 |
| Eye Corrosion: | 0.866 | Eye Irritation: | 0.973 |
| Respiratory Toxicity: | 0.958 |
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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 | ||
| ENC000813 |  |
0.557 | D05ATI |  |
0.500 | ||
| ENC003063 |  |
0.537 | D0Z5SM |  |
0.494 | ||
| ENC001247 |  |
0.521 | D00MLW |  |
0.422 | ||
| ENC000517 |  |
0.514 | D0T9TJ |  |
0.359 | ||
| ENC000968 |  |
0.514 | D00FGR |  |
0.347 | ||
| ENC001143 |  |
0.513 | D07ILQ |  |
0.344 | ||
| ENC000626 |  |
0.513 | D0Y8DP |  |
0.325 | ||
| ENC001127 |  |
0.507 | D0O1PH |  |
0.323 | ||
| ENC001235 |  |
0.493 | D02MLW |  |
0.317 | ||
| ENC000379 |  |
0.486 | D0X4FM |  |
0.308 | ||