NPs Basic Information
|
Name |
2-[(2,2-Dimethylbut-3-enoyl)amino]benzoic acid
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| Molecular Formula | C13H15NO3 | |
| IUPAC Name* |
2-(2,2-dimethylbut-3-enoylamino)benzoic acid
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|
| SMILES |
CC(C)(C=C)C(=O)NC1=CC=CC=C1C(=O)O
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| InChI |
InChI=1S/C13H15NO3/c1-4-13(2,3)12(17)14-10-8-6-5-7-9(10)11(15)16/h4-8H,1H2,2-3H3,(H,14,17)(H,15,16)
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|
| InChIKey |
HYTASTDPBZOUKV-UHFFFAOYSA-N
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|
| Synonyms |
2-[(2,2-dimethylbut-3-enoyl)amino]benzoic acid
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|
| CAS | NA | |
| PubChem CID | 139590836 | |
| 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: | 233.26 | ALogp: | 3.6 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.784 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.891 | MDCK Permeability: | 0.00003550 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.44 | Plasma Protein Binding (PPB): | 72.90% |
| Volume Distribution (VD): | 0.31 | Fu: | 20.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.095 | CYP1A2-substrate: | 0.146 |
| CYP2C19-inhibitor: | 0.08 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.495 | CYP2C9-substrate: | 0.378 |
| CYP2D6-inhibitor: | 0.05 | CYP2D6-substrate: | 0.141 |
| CYP3A4-inhibitor: | 0.064 | CYP3A4-substrate: | 0.128 |
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ADMET: Excretion
| Clearance (CL): | 0.644 | Half-life (T1/2): | 0.819 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.169 |
| Drug-inuced Liver Injury (DILI): | 0.925 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.791 | Maximum Recommended Daily Dose: | 0.01 |
| Skin Sensitization: | 0.199 | Carcinogencity: | 0.025 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.076 |
| Respiratory Toxicity: | 0.741 |
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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 | ||
| ENC004239 |  |
0.538 | D0GY5Z |  |
0.455 | ||
| ENC000684 |  |
0.509 | D0E6OC |  |
0.418 | ||
| ENC000073 |  |
0.455 | D07HBX |  |
0.412 | ||
| ENC000055 |  |
0.453 | D05FTJ |  |
0.397 | ||
| ENC000301 |  |
0.391 | D0N3UL |  |
0.367 | ||
| ENC003483 |  |
0.375 | D08IFL |  |
0.366 | ||
| ENC001356 |  |
0.361 | D0B2WJ |  |
0.351 | ||
| ENC000299 |  |
0.361 | D0G2MH |  |
0.333 | ||
| ENC005326 |  |
0.360 | D0Y0JH |  |
0.324 | ||
| ENC005325 |  |
0.352 | D09SOA |  |
0.319 | ||