NPs Basic Information
|
Name |
Ethanone, 2-(5-methoxy-1-methyl-2-benzimidazolyl)thio-1-phenyl-
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| Molecular Formula | C17H16N2O2S | |
| IUPAC Name* |
2-(5-methoxy-1-methylbenzimidazol-2-yl)sulfanyl-1-phenylethanone
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| SMILES |
CN1C2=C(C=C(C=C2)OC)N=C1SCC(=O)C3=CC=CC=C3
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| InChI |
InChI=1S/C17H16N2O2S/c1-19-15-9-8-13(21-2)10-14(15)18-17(19)22-11-16(20)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
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|
| InChIKey |
GBLIMXOJGGWMEW-UHFFFAOYSA-N
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| Synonyms |
CBMicro_027077; Oprea1_046946; DTXSID101166315; Ethanone, 2-(5-methoxy-1-methyl-2-benzimidazolyl)thio-1-phenyl-; 2-[(5-Methoxy-1-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-phenylethanone #; 2-[(5-Methoxy-1-methyl-1H-benzimidazol-2-yl)thio]-1-phenylethanone; 302929-97-1
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|
| CAS | 302929-97-1 | |
| PubChem CID | 570087 | |
| 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: | 312.4 | ALogp: | 3.5 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.521 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.69 | MDCK Permeability: | 0.00002340 |
| Pgp-inhibitor: | 0.142 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.916 | Plasma Protein Binding (PPB): | 98.72% |
| Volume Distribution (VD): | 0.409 | Fu: | 0.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.989 | CYP1A2-substrate: | 0.896 |
| CYP2C19-inhibitor: | 0.963 | CYP2C19-substrate: | 0.11 |
| CYP2C9-inhibitor: | 0.923 | CYP2C9-substrate: | 0.861 |
| CYP2D6-inhibitor: | 0.827 | CYP2D6-substrate: | 0.641 |
| CYP3A4-inhibitor: | 0.911 | CYP3A4-substrate: | 0.32 |
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ADMET: Excretion
| Clearance (CL): | 8.098 | Half-life (T1/2): | 0.337 |
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ADMET: Toxicity
| hERG Blockers: | 0.646 | Human Hepatotoxicity (H-HT): | 0.12 |
| Drug-inuced Liver Injury (DILI): | 0.873 | AMES Toxicity: | 0.903 |
| Rat Oral Acute Toxicity: | 0.032 | Maximum Recommended Daily Dose: | 0.663 |
| Skin Sensitization: | 0.878 | Carcinogencity: | 0.832 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.956 |
| Respiratory Toxicity: | 0.906 |
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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 | ||
| ENC002396 |  |
0.352 | D0J1MI |  |
0.400 | ||
| ENC004474 |  |
0.347 | D0R1RS |  |
0.347 | ||
| ENC001456 |  |
0.341 | D0G1VX |  |
0.341 | ||
| ENC000077 |  |
0.341 | D0J6WW |  |
0.341 | ||
| ENC000732 |  |
0.341 | D09VXM |  |
0.340 | ||
| ENC005605 |  |
0.341 | D05CKR |  |
0.337 | ||
| ENC000174 |  |
0.338 | D0L5PO |  |
0.337 | ||
| ENC000209 |  |
0.333 | D09LZT |  |
0.333 | ||
| ENC000093 |  |
0.333 | D02IHW |  |
0.333 | ||
| ENC001354 |  |
0.333 | D0W9WF |  |
0.333 | ||