NPs Basic Information
|
Name |
4-Chlorobenzoic acid, 4-hexadecyl ester
|
| Molecular Formula | C23H37ClO2 | |
| IUPAC Name* |
hexadecan-4-yl 4-chlorobenzoate
|
|
| SMILES |
CCCCCCCCCCCCC(CCC)OC(=O)C1=CC=C(C=C1)Cl
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|
| InChI |
InChI=1S/C23H37ClO2/c1-3-5-6-7-8-9-10-11-12-13-15-22(14-4-2)26-23(25)20-16-18-21(24)19-17-20/h16-19,22H,3-15H2,1-2H3
|
|
| InChIKey |
KQINXSINDWSKCZ-UHFFFAOYSA-N
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|
| Synonyms |
4-Chlorobenzoic acid, 4-hexadecyl ester; 1-Propyltridecyl 4-chlorobenzoate #
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|
| CAS | NA | |
| PubChem CID | 586889 | |
| 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: | 381.0 | ALogp: | 9.8 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 16 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 26 | QED Weighted: | 0.218 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.735 | MDCK Permeability: | 0.00001330 |
| Pgp-inhibitor: | 0.556 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.001 | 20% Bioavailability (F20%): | 0.847 |
| 30% Bioavailability (F30%): | 0.952 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.03 | Plasma Protein Binding (PPB): | 100.20% |
| Volume Distribution (VD): | 2.801 | Fu: | 1.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.116 | CYP1A2-substrate: | 0.188 |
| CYP2C19-inhibitor: | 0.485 | CYP2C19-substrate: | 0.053 |
| CYP2C9-inhibitor: | 0.112 | CYP2C9-substrate: | 0.957 |
| CYP2D6-inhibitor: | 0.536 | CYP2D6-substrate: | 0.063 |
| CYP3A4-inhibitor: | 0.284 | CYP3A4-substrate: | 0.1 |
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ADMET: Excretion
| Clearance (CL): | 5.853 | Half-life (T1/2): | 0.058 |
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ADMET: Toxicity
| hERG Blockers: | 0.233 | Human Hepatotoxicity (H-HT): | 0.016 |
| Drug-inuced Liver Injury (DILI): | 0.468 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.006 | Maximum Recommended Daily Dose: | 0.067 |
| Skin Sensitization: | 0.948 | Carcinogencity: | 0.052 |
| Eye Corrosion: | 0.056 | Eye Irritation: | 0.935 |
| Respiratory Toxicity: | 0.162 |
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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 | ||
| ENC001226 |  |
0.585 | D0P1RL |  |
0.465 | ||
| ENC001369 |  |
0.543 | D0G2KD |  |
0.402 | ||
| ENC000968 |  |
0.525 | D0Z5SM |  |
0.391 | ||
| ENC000517 |  |
0.488 | D05ATI |  |
0.391 | ||
| ENC000509 |  |
0.485 | D06ORU |  |
0.388 | ||
| ENC001301 |  |
0.473 | D0T9TJ |  |
0.387 | ||
| ENC001143 |  |
0.471 | D07ILQ |  |
0.381 | ||
| ENC000803 |  |
0.470 | D0K8CI |  |
0.349 | ||
| ENC000291 |  |
0.467 | D0O1PH |  |
0.346 | ||
| ENC003063 |  |
0.463 | D02MLW |  |
0.339 | ||