NPs Basic Information
|
Name |
2,4-dichloro-3-hydroxy-5-methoxy-toluene
|
| Molecular Formula | C8H8Cl2O2 | |
| IUPAC Name* |
2,6-dichloro-3-methoxy-5-methylphenol
|
|
| SMILES |
COc1cc(C)c(Cl)c(O)c1Cl
|
|
| InChI |
InChI=1S/C8H8Cl2O2/c1-4-3-5(12-2)7(10)8(11)6(4)9/h3,11H,1-2H3
|
|
| InChIKey |
MHRLMIVIQMBKGE-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: | 207.06 | ALogp: | 3.0 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 29.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.758 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.484 | MDCK Permeability: | 0.00002820 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.016 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.627 | Plasma Protein Binding (PPB): | 98.40% |
| Volume Distribution (VD): | 2.494 | Fu: | 1.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.968 | CYP1A2-substrate: | 0.956 |
| CYP2C19-inhibitor: | 0.391 | CYP2C19-substrate: | 0.745 |
| CYP2C9-inhibitor: | 0.493 | CYP2C9-substrate: | 0.899 |
| CYP2D6-inhibitor: | 0.111 | CYP2D6-substrate: | 0.824 |
| CYP3A4-inhibitor: | 0.286 | CYP3A4-substrate: | 0.335 |
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ADMET: Excretion
| Clearance (CL): | 10.906 | Half-life (T1/2): | 0.647 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.105 |
| Drug-inuced Liver Injury (DILI): | 0.54 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.458 | Maximum Recommended Daily Dose: | 0.523 |
| Skin Sensitization: | 0.762 | Carcinogencity: | 0.446 |
| Eye Corrosion: | 0.218 | Eye Irritation: | 0.981 |
| Respiratory Toxicity: | 0.928 |
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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 |  |
0.488 | D0E9CD |  |
0.271 | ||
| ENC005702 |  |
0.479 | D02HWP |  |
0.264 | ||
| ENC000084 |  |
0.390 | D07MEH |  |
0.264 | ||
| ENC005648 |  |
0.375 | D00CSQ |  |
0.238 | ||
| ENC002285 |  |
0.370 | D05QDC |  |
0.234 | ||
| ENC004014 |  |
0.367 | D0C1SF |  |
0.231 | ||
| ENC002470 |  |
0.353 | D0ZX2G |  |
0.229 | ||
| ENC005701 |  |
0.352 | D06TNL |  |
0.227 | ||
| ENC000172 |  |
0.349 | D09GYT |  |
0.224 | ||
| ENC004226 |  |
0.347 | D0J4IX |  |
0.224 | ||