NPs Basic Information
|
Name |
1,2,4,5-Cyclohexanetetrol
|
| Molecular Formula | C6H12O4 | |
| IUPAC Name* |
cyclohexane-1,2,4,5-tetrol
|
|
| SMILES |
C1C(C(CC(C1O)O)O)O
|
|
| InChI |
InChI=1S/C6H12O4/c7-3-1-4(8)6(10)2-5(3)9/h3-10H,1-2H2
|
|
| InChIKey |
RDIDGZFQASQXBU-UHFFFAOYSA-N
|
|
| Synonyms |
1,2,4,5-Cyclohexanetetrol; 1,4,2,5 Cyclohexanetetrol; 35652-37-0; SCHEMBL338223; DTXSID501312132; Q65963771
|
|
| CAS | 35652-37-0 | |
| PubChem CID | 546000 | |
| 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: | 148.16 | ALogp: | -1.8 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 10 | QED Weighted: | 0.348 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.149 | MDCK Permeability: | 0.00081167 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.058 |
| Human Intestinal Absorption (HIA): | 0.85 | 20% Bioavailability (F20%): | 0.167 |
| 30% Bioavailability (F30%): | 0.991 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.643 | Plasma Protein Binding (PPB): | 8.89% |
| Volume Distribution (VD): | 1.644 | Fu: | 76.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.014 | CYP1A2-substrate: | 0.056 |
| CYP2C19-inhibitor: | 0.013 | CYP2C19-substrate: | 0.127 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.666 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.137 |
| CYP3A4-inhibitor: | 0.003 | CYP3A4-substrate: | 0.026 |
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ADMET: Excretion
| Clearance (CL): | 3.479 | Half-life (T1/2): | 0.645 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.089 |
| Drug-inuced Liver Injury (DILI): | 0.036 | AMES Toxicity: | 0.075 |
| Rat Oral Acute Toxicity: | 0.095 | Maximum Recommended Daily Dose: | 0.034 |
| Skin Sensitization: | 0.478 | Carcinogencity: | 0.023 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.208 |
| Respiratory Toxicity: | 0.055 |
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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 | ||
| ENC005380 |  |
0.320 | D07HZY |  |
0.368 | ||
| ENC000447 |  |
0.286 | D0Z4EI |  |
0.341 | ||
| ENC000661 |  |
0.267 | D0MU9L |  |
0.310 | ||
| ENC000767 |  |
0.267 | D0H3KI |  |
0.267 | ||
| ENC000816 |  |
0.256 | D0D0ZD |  |
0.260 | ||
| ENC005233 |  |
0.255 | D0HR8Z |  |
0.245 | ||
| ENC005234 |  |
0.255 | D0H2RI |  |
0.239 | ||
| ENC004400 |  |
0.255 | D07NSU |  |
0.239 | ||
| ENC004399 |  |
0.255 | D05ZYM |  |
0.204 | ||
| ENC004398 |  |
0.255 | D04ZTY |  |
0.197 | ||