NPs Basic Information
|
Name |
6'-Methyl-[1,1'-biphenyl]-3,3',4',5-tetraol
|
| Molecular Formula | C13H12O4 | |
| IUPAC Name* |
4-(3,5-dihydroxyphenyl)-5-methylbenzene-1,2-diol
|
|
| SMILES |
CC1=CC(=C(C=C1C2=CC(=CC(=C2)O)O)O)O
|
|
| InChI |
InChI=1S/C13H12O4/c1-7-2-12(16)13(17)6-11(7)8-3-9(14)5-10(15)4-8/h2-6,14-17H,1H3
|
|
| InChIKey |
WSCNWLJTILDSLU-UHFFFAOYSA-N
|
|
| Synonyms |
CHEMBL3593568; 6'-methyl-[1,1'-biphenyl]-3,3',4',5-tetraol; BDBM50104671; 6-Methylbiphenyl-3,3',4,5'-tetraol; J3.501.541H
|
|
| CAS | NA | |
| PubChem CID | 122182014 | |
| ChEMBL ID | CHEMBL3593568 |
*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: | 232.23 | ALogp: | 2.5 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.569 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.009 | MDCK Permeability: | 0.00000840 |
| Pgp-inhibitor: | 0.045 | Pgp-substrate: | 0.07 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.985 |
| 30% Bioavailability (F30%): | 0.989 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.045 | Plasma Protein Binding (PPB): | 92.24% |
| Volume Distribution (VD): | 0.686 | Fu: | 4.88% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.959 | CYP1A2-substrate: | 0.614 |
| CYP2C19-inhibitor: | 0.122 | CYP2C19-substrate: | 0.05 |
| CYP2C9-inhibitor: | 0.263 | CYP2C9-substrate: | 0.87 |
| CYP2D6-inhibitor: | 0.737 | CYP2D6-substrate: | 0.849 |
| CYP3A4-inhibitor: | 0.765 | CYP3A4-substrate: | 0.118 |
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ADMET: Excretion
| Clearance (CL): | 16.925 | Half-life (T1/2): | 0.887 |
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ADMET: Toxicity
| hERG Blockers: | 0.088 | Human Hepatotoxicity (H-HT): | 0.127 |
| Drug-inuced Liver Injury (DILI): | 0.072 | AMES Toxicity: | 0.432 |
| Rat Oral Acute Toxicity: | 0.166 | Maximum Recommended Daily Dose: | 0.909 |
| Skin Sensitization: | 0.954 | Carcinogencity: | 0.03 |
| Eye Corrosion: | 0.144 | Eye Irritation: | 0.95 |
| Respiratory Toxicity: | 0.361 |
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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 | ||
| ENC001896 |  |
0.478 | D04AIT |  |
0.405 | ||
| ENC004713 |  |
0.449 | D07EXH |  |
0.400 | ||
| ENC004203 |  |
0.443 | D0K8KX |  |
0.377 | ||
| ENC006073 |  |
0.438 | D0U3YB |  |
0.325 | ||
| ENC005580 |  |
0.435 | D04XEG |  |
0.321 | ||
| ENC002296 |  |
0.429 | D07MGA |  |
0.321 | ||
| ENC004389 |  |
0.420 | D02UFG |  |
0.303 | ||
| ENC001574 |  |
0.420 | D0M8RC |  |
0.294 | ||
| ENC001652 |  |
0.420 | D0J7RK |  |
0.256 | ||
| ENC002591 |  |
0.417 | D0R6BI |  |
0.250 | ||