NPs Basic Information
|
Name |
Chlorophenol C
|
| Molecular Formula | C10H8Cl2O3 | |
| IUPAC Name* |
4,6-dichloro-7-methoxy-2-methyl-1-benzofuran-5-ol
|
|
| SMILES |
COc1c(Cl)c(O)c(Cl)c2cc(C)oc12
|
|
| InChI |
InChI=1S/C10H8Cl2O3/c1-4-3-5-6(11)8(13)7(12)10(14-2)9(5)15-4/h3,13H,1-2H3
|
|
| InChIKey |
JGXNSQOVHSJTGP-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 247.08 | ALogp: | 3.8 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 42.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.809 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.692 | MDCK Permeability: | 0.00001800 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.146 | Plasma Protein Binding (PPB): | 99.62% |
| Volume Distribution (VD): | 1.16 | Fu: | 3.07% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.967 | CYP1A2-substrate: | 0.954 |
| CYP2C19-inhibitor: | 0.281 | CYP2C19-substrate: | 0.733 |
| CYP2C9-inhibitor: | 0.725 | CYP2C9-substrate: | 0.892 |
| CYP2D6-inhibitor: | 0.453 | CYP2D6-substrate: | 0.573 |
| CYP3A4-inhibitor: | 0.22 | CYP3A4-substrate: | 0.332 |
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ADMET: Excretion
| Clearance (CL): | 10.72 | Half-life (T1/2): | 0.454 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.189 |
| Drug-inuced Liver Injury (DILI): | 0.948 | AMES Toxicity: | 0.021 |
| Rat Oral Acute Toxicity: | 0.636 | Maximum Recommended Daily Dose: | 0.532 |
| Skin Sensitization: | 0.63 | Carcinogencity: | 0.547 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.781 |
| Respiratory Toxicity: | 0.908 |
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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 | ||
| ENC005705 |  |
0.521 | D0G4KG |  |
0.348 | ||
| ENC005704 |  |
0.479 | D0FA2O |  |
0.279 | ||
| ENC004675 |  |
0.431 | D07MEH |  |
0.266 | ||
| ENC004990 |  |
0.410 | D08SKH |  |
0.246 | ||
| ENC006031 |  |
0.383 | D02HWP |  |
0.246 | ||
| ENC003030 |  |
0.382 | D06GCK |  |
0.239 | ||
| ENC005717 |  |
0.373 | D0ZX2G |  |
0.234 | ||
| ENC005716 |  |
0.373 | D0R1RS |  |
0.211 | ||
| ENC005701 |  |
0.367 | D00CSQ |  |
0.208 | ||
| ENC003180 |  |
0.362 | D0C1SF |  |
0.207 | ||