NPs Basic Information
|
Name |
6-Bromohexanoic acid, 4-hexadecyl ester
|
| Molecular Formula | C22H43BrO2 | |
| IUPAC Name* |
hexadecan-4-yl 6-bromohexanoate
|
|
| SMILES |
CCCCCCCCCCCCC(CCC)OC(=O)CCCCCBr
|
|
| InChI |
InChI=1S/C22H43BrO2/c1-3-5-6-7-8-9-10-11-12-14-18-21(17-4-2)25-22(24)19-15-13-16-20-23/h21H,3-20H2,1-2H3
|
|
| InChIKey |
XXMUXYFPAPTIHD-UHFFFAOYSA-N
|
|
| Synonyms |
6-Bromohexanoic acid, 4-hexadecyl ester; 1-Propyltridecyl 6-bromohexanoate #
|
|
| CAS | NA | |
| PubChem CID | 600960 | |
| 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: | 419.5 | ALogp: | 9.3 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 20 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 25 | QED Weighted: | 0.116 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.785 | MDCK Permeability: | 0.00001330 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.903 |
| 30% Bioavailability (F30%): | 0.993 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.045 | Plasma Protein Binding (PPB): | 96.75% |
| Volume Distribution (VD): | 2.502 | Fu: | 1.60% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.121 | CYP1A2-substrate: | 0.188 |
| CYP2C19-inhibitor: | 0.279 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.104 | CYP2C9-substrate: | 0.953 |
| CYP2D6-inhibitor: | 0.526 | CYP2D6-substrate: | 0.079 |
| CYP3A4-inhibitor: | 0.446 | CYP3A4-substrate: | 0.081 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.215 | Half-life (T1/2): | 0.143 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.306 | Human Hepatotoxicity (H-HT): | 0.186 |
| Drug-inuced Liver Injury (DILI): | 0.51 | AMES Toxicity: | 0.029 |
| Rat Oral Acute Toxicity: | 0.03 | Maximum Recommended Daily Dose: | 0.445 |
| Skin Sensitization: | 0.962 | Carcinogencity: | 0.099 |
| Eye Corrosion: | 0.911 | Eye Irritation: | 0.798 |
| Respiratory Toxicity: | 0.936 |
——————————————————————————————————————————
*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 | ||
| ENC000873 |  |
0.659 | D07ILQ |  |
0.541 | ||
| ENC001218 |  |
0.651 | D00MLW |  |
0.476 | ||
| ENC000316 |  |
0.646 | D0T9TJ |  |
0.457 | ||
| ENC000419 |  |
0.641 | D0Z5SM |  |
0.453 | ||
| ENC001234 |  |
0.638 | D00AOJ |  |
0.453 | ||
| ENC000575 |  |
0.638 | D00FGR |  |
0.446 | ||
| ENC000258 |  |
0.634 | D0O1PH |  |
0.442 | ||
| ENC000271 |  |
0.623 | D05ATI |  |
0.405 | ||
| ENC000496 |  |
0.620 | D0P1RL |  |
0.365 | ||
| ENC000280 |  |
0.617 | D00STJ |  |
0.350 | ||