NPs Basic Information
|
Name |
6-(Hydroxymethyl)benzene-1,2,4-triol
|
| Molecular Formula | C7H8O4 | |
| IUPAC Name* |
6-(hydroxymethyl)benzene-1,2,4-triol
|
|
| SMILES |
C1=C(C=C(C(=C1CO)O)O)O
|
|
| InChI |
InChI=1S/C7H8O4/c8-3-4-1-5(9)2-6(10)7(4)11/h1-2,8-11H,3H2
|
|
| InChIKey |
HXRCWNNLLASWHQ-UHFFFAOYSA-N
|
|
| Synonyms |
6-(hydroxymethyl)benzene-1,2,4-triol; SCHEMBL66559
|
|
| CAS | NA | |
| PubChem CID | 58422721 | |
| 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: | 156.14 | ALogp: | 0.3 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.356 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.046 | MDCK Permeability: | 0.00000526 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.087 | 20% Bioavailability (F20%): | 0.988 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.023 | Plasma Protein Binding (PPB): | 38.79% |
| Volume Distribution (VD): | 0.608 | Fu: | 56.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.113 | CYP1A2-substrate: | 0.099 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.018 | CYP2C9-substrate: | 0.543 |
| CYP2D6-inhibitor: | 0.032 | CYP2D6-substrate: | 0.319 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.075 |
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ADMET: Excretion
| Clearance (CL): | 14.918 | Half-life (T1/2): | 0.961 |
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ADMET: Toxicity
| hERG Blockers: | 0.041 | Human Hepatotoxicity (H-HT): | 0.063 |
| Drug-inuced Liver Injury (DILI): | 0.043 | AMES Toxicity: | 0.661 |
| Rat Oral Acute Toxicity: | 0.058 | Maximum Recommended Daily Dose: | 0.039 |
| Skin Sensitization: | 0.949 | Carcinogencity: | 0.057 |
| Eye Corrosion: | 0.095 | Eye Irritation: | 0.917 |
| Respiratory Toxicity: | 0.128 |
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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 | ||
| ENC000985 |  |
0.514 | D07EXH |  |
0.395 | ||
| ENC000029 |  |
0.429 | D07MUN |  |
0.319 | ||
| ENC002370 |  |
0.417 | D0K8KX |  |
0.290 | ||
| ENC001951 |  |
0.400 | D04AIT |  |
0.279 | ||
| ENC000674 |  |
0.395 | D02UFG |  |
0.278 | ||
| ENC002942 |  |
0.389 | D0K5CB |  |
0.276 | ||
| ENC005904 |  |
0.385 | D02ZJI |  |
0.276 | ||
| ENC003550 |  |
0.373 | D07MOX |  |
0.271 | ||
| ENC003365 |  |
0.373 | D0M8RC |  |
0.268 | ||
| ENC002928 |  |
0.370 | D0T7OW |  |
0.255 | ||