NPs Basic Information
|
Name |
Chlorophenol B
|
| Molecular Formula | C11H12Cl2O3 | |
| IUPAC Name* |
3,5-dichloro-2,4-dimethoxy-6-prop-1-enylphenol
|
|
| SMILES |
CC=Cc1c(O)c(OC)c(Cl)c(OC)c1Cl
|
|
| InChI |
InChI=1S/C11H12Cl2O3/c1-4-5-6-7(12)10(15-2)8(13)11(16-3)9(6)14/h4-5,14H,1-3H3/b5-4+
|
|
| InChIKey |
GRULDXRPTOJPMW-SNAWJCMRSA-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: | 263.12 | ALogp: | 3.7 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 38.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.876 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.671 | MDCK Permeability: | 0.00001910 |
| Pgp-inhibitor: | 0.073 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.081 | Plasma Protein Binding (PPB): | 99.80% |
| Volume Distribution (VD): | 3.52 | Fu: | 1.93% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.933 | CYP1A2-substrate: | 0.975 |
| CYP2C19-inhibitor: | 0.68 | CYP2C19-substrate: | 0.874 |
| CYP2C9-inhibitor: | 0.693 | CYP2C9-substrate: | 0.939 |
| CYP2D6-inhibitor: | 0.15 | CYP2D6-substrate: | 0.879 |
| CYP3A4-inhibitor: | 0.492 | CYP3A4-substrate: | 0.537 |
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ADMET: Excretion
| Clearance (CL): | 10.121 | Half-life (T1/2): | 0.468 |
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ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.422 |
| Drug-inuced Liver Injury (DILI): | 0.283 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.714 | Maximum Recommended Daily Dose: | 0.191 |
| Skin Sensitization: | 0.915 | Carcinogencity: | 0.427 |
| Eye Corrosion: | 0.013 | Eye Irritation: | 0.932 |
| Respiratory Toxicity: | 0.87 |
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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 | ||
| ENC005700 |  |
0.547 | D0G4KG |  |
0.250 | ||
| ENC005705 |  |
0.442 | D07MEH |  |
0.229 | ||
| ENC004226 |  |
0.385 | D06GCK |  |
0.220 | ||
| ENC005702 |  |
0.367 | D0Q4YI |  |
0.215 | ||
| ENC005704 |  |
0.352 | D0AO5H |  |
0.205 | ||
| ENC005914 |  |
0.349 | D0C1SF |  |
0.202 | ||
| ENC002019 |  |
0.329 | D02LZB |  |
0.194 | ||
| ENC001374 |  |
0.322 | D09GYT |  |
0.188 | ||
| ENC003719 |  |
0.318 | D0T4WA |  |
0.187 | ||
| ENC004448 |  |
0.304 | D0E6OC |  |
0.185 | ||