NPs Basic Information
|
Name |
N,N-Diphenyl-2-nitro-thiobenzamide
|
| Molecular Formula | C19H14N2O2S | |
| IUPAC Name* |
2-nitro-N,N-diphenylbenzenecarbothioamide
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|
| SMILES |
C1=CC=C(C=C1)N(C2=CC=CC=C2)C(=S)C3=CC=CC=C3[N+](=O)[O-]
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|
| InChI |
InChI=1S/C19H14N2O2S/c22-21(23)18-14-8-7-13-17(18)19(24)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H
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|
| InChIKey |
ZJRUJXMKOPFCDH-UHFFFAOYSA-N
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|
| Synonyms |
N,N-Diphenyl-2-nitro-thiobenzamide; 2-Nitro-N,N-diphenylbenzenecarbothioamide #
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|
| CAS | NA | |
| PubChem CID | 625377 | |
| 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: | 334.4 | ALogp: | 4.9 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 81.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.363 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.811 | MDCK Permeability: | 0.00015311 |
| Pgp-inhibitor: | 0.942 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.373 | Plasma Protein Binding (PPB): | 98.22% |
| Volume Distribution (VD): | 0.882 | Fu: | 1.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.675 | CYP1A2-substrate: | 0.133 |
| CYP2C19-inhibitor: | 0.937 | CYP2C19-substrate: | 0.381 |
| CYP2C9-inhibitor: | 0.918 | CYP2C9-substrate: | 0.818 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.329 |
| CYP3A4-inhibitor: | 0.336 | CYP3A4-substrate: | 0.837 |
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ADMET: Excretion
| Clearance (CL): | 1.846 | Half-life (T1/2): | 0.156 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.801 |
| Drug-inuced Liver Injury (DILI): | 0.984 | AMES Toxicity: | 0.093 |
| Rat Oral Acute Toxicity: | 0.192 | Maximum Recommended Daily Dose: | 0.085 |
| Skin Sensitization: | 0.768 | Carcinogencity: | 0.749 |
| Eye Corrosion: | 0.11 | Eye Irritation: | 0.905 |
| Respiratory Toxicity: | 0.552 |
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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 | ||
| ENC000894 |  |
0.396 | D09GOS |  |
0.388 | ||
| ENC000093 |  |
0.375 | D03DEI |  |
0.366 | ||
| ENC000295 |  |
0.353 | D0G1VX |  |
0.349 | ||
| ENC000077 |  |
0.349 | D06FZX |  |
0.344 | ||
| ENC001018 |  |
0.347 | D0AA2D |  |
0.343 | ||
| ENC001428 |  |
0.341 | D0Q3YO |  |
0.342 | ||
| ENC001050 |  |
0.341 | D00HPK |  |
0.340 | ||
| ENC000461 |  |
0.337 | D07KSG |  |
0.339 | ||
| ENC005604 |  |
0.330 | D02CTS |  |
0.333 | ||
| ENC000302 |  |
0.330 | D0U3ED |  |
0.333 | ||