NPs Basic Information
|
Name |
Benzo[c]thiophene
|
| Molecular Formula | C8H6S | |
| IUPAC Name* |
2-benzothiophene
|
|
| SMILES |
C1=CC2=CSC=C2C=C1
|
|
| InChI |
InChI=1S/C8H6S/c1-2-4-8-6-9-5-7(8)3-1/h1-6H
|
|
| InChIKey |
LYTMVABTDYMBQK-UHFFFAOYSA-N
|
|
| Synonyms |
Benzo[c]thiophene; 2-Benzothiophene; 270-82-6; Benzo(c)thiophene; isobenzothiophene; P5T9LN69TC; Isothianaphtene; isothianaphthene; CHEBI:36953; 2-Benzothiophene #; UNII-P5T9LN69TC; 2-THIA-2H-INDENE; SCHEMBL51694; 2-THIA-2H-ISOINDENE; DTXSID00181489; ZINC6118956; DB-083583; FT-0715850; Q4117655
|
|
| CAS | 270-82-6 | |
| PubChem CID | 136081 | |
| 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: | 134.2 | ALogp: | 2.9 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 28.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 9 | QED Weighted: | 0.515 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.403 | MDCK Permeability: | 0.00002830 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.014 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.347 | Plasma Protein Binding (PPB): | 76.75% |
| Volume Distribution (VD): | 1.396 | Fu: | 18.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.995 | CYP1A2-substrate: | 0.368 |
| CYP2C19-inhibitor: | 0.944 | CYP2C19-substrate: | 0.504 |
| CYP2C9-inhibitor: | 0.351 | CYP2C9-substrate: | 0.88 |
| CYP2D6-inhibitor: | 0.923 | CYP2D6-substrate: | 0.668 |
| CYP3A4-inhibitor: | 0.035 | CYP3A4-substrate: | 0.288 |
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ADMET: Excretion
| Clearance (CL): | 10.313 | Half-life (T1/2): | 0.256 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.08 |
| Drug-inuced Liver Injury (DILI): | 0.676 | AMES Toxicity: | 0.307 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.116 |
| Skin Sensitization: | 0.859 | Carcinogencity: | 0.244 |
| Eye Corrosion: | 0.935 | Eye Irritation: | 0.995 |
| Respiratory Toxicity: | 0.37 |
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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 | ||
| ENC000047 |  |
0.462 | D08QCJ |  |
0.327 | ||
| ENC000169 |  |
0.439 | D0K1XK |  |
0.319 | ||
| ENC000041 |  |
0.421 | D05OIS |  |
0.316 | ||
| ENC000714 |  |
0.409 | D0X9RY |  |
0.300 | ||
| ENC000167 |  |
0.405 | D0O6IZ |  |
0.293 | ||
| ENC001367 |  |
0.391 | D09JUG |  |
0.291 | ||
| ENC000025 |  |
0.372 | D07HBX |  |
0.286 | ||
| ENC000675 |  |
0.372 | D0T3LF |  |
0.279 | ||
| ENC000178 |  |
0.366 | D0H0HJ |  |
0.279 | ||
| ENC000177 |  |
0.350 | D05BMG |  |
0.279 | ||