NPs Basic Information
|
Name |
Methyl 4-(hexanoylamino)benzoate
|
| Molecular Formula | C14H19NO3 | |
| IUPAC Name* |
methyl 4-(hexanoylamino)benzoate
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|
| SMILES |
CCCCCC(=O)NC1=CC=C(C=C1)C(=O)OC
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| InChI |
InChI=1S/C14H19NO3/c1-3-4-5-6-13(16)15-12-9-7-11(8-10-12)14(17)18-2/h7-10H,3-6H2,1-2H3,(H,15,16)
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|
| InChIKey |
LZCJIBUYZBWJBF-UHFFFAOYSA-N
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| Synonyms |
methyl 4-(hexanoylamino)benzoate; SCHEMBL2839586; methyl 4-(hexanoylamino) benzoate; ZINC2057678; AKOS003463362; DB-109368; AN-652/12118428; 462075-14-5
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|
| CAS | NA | |
| PubChem CID | 1722018 | |
| 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: | 249.3 | ALogp: | 3.7 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.616 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.419 | MDCK Permeability: | 0.00002860 |
| Pgp-inhibitor: | 0.171 | Pgp-substrate: | 0.035 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.017 |
| 30% Bioavailability (F30%): | 0.972 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.764 | Plasma Protein Binding (PPB): | 90.89% |
| Volume Distribution (VD): | 0.789 | Fu: | 8.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.909 | CYP1A2-substrate: | 0.885 |
| CYP2C19-inhibitor: | 0.842 | CYP2C19-substrate: | 0.384 |
| CYP2C9-inhibitor: | 0.704 | CYP2C9-substrate: | 0.709 |
| CYP2D6-inhibitor: | 0.321 | CYP2D6-substrate: | 0.555 |
| CYP3A4-inhibitor: | 0.244 | CYP3A4-substrate: | 0.228 |
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ADMET: Excretion
| Clearance (CL): | 10.891 | Half-life (T1/2): | 0.86 |
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ADMET: Toxicity
| hERG Blockers: | 0.25 | Human Hepatotoxicity (H-HT): | 0.039 |
| Drug-inuced Liver Injury (DILI): | 0.602 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.088 | Maximum Recommended Daily Dose: | 0.016 |
| Skin Sensitization: | 0.611 | Carcinogencity: | 0.054 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.505 |
| Respiratory Toxicity: | 0.049 |
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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 | ||
| ENC000298 |  |
0.431 | D08HQK |  |
0.471 | ||
| ENC000195 |  |
0.429 | D05PHH |  |
0.390 | ||
| ENC000106 |  |
0.387 | D0E7PQ |  |
0.387 | ||
| ENC000235 |  |
0.370 | D02AQY |  |
0.375 | ||
| ENC000785 |  |
0.369 | D0TZ1G |  |
0.366 | ||
| ENC001356 |  |
0.354 | D06ORU |  |
0.366 | ||
| ENC000071 |  |
0.353 | D0K8CI |  |
0.364 | ||
| ENC000468 |  |
0.344 | D0Q8ZX |  |
0.361 | ||
| ENC000301 |  |
0.343 | D02HXS |  |
0.357 | ||
| ENC000090 |  |
0.342 | D0HD9K |  |
0.353 | ||