NPs Basic Information
|
Name |
1RS, 2RS, 4RS-1,2,3,4-tetrahydronaphthalene-1,2,4,5-tetrol
|
| Molecular Formula | C10H12O4 | |
| IUPAC Name* |
1,2,3,4-tetrahydronaphthalene-1,2,4,5-tetrol
|
|
| SMILES |
Oc1cccc2c1C(O)CC(O)C2O
|
|
| InChI |
InChI=1S/C10H12O4/c11-6-3-1-2-5-9(6)7(12)4-8(13)10(5)14/h1-3,7-8,10-14H,4H2/t7-,8-,10-/m0/s1
|
|
| InChIKey |
GRSZSHKSGISVFX-NRPADANISA-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: | 196.2 | ALogp: | 0.2 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.49 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.13 | MDCK Permeability: | 0.00001890 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.046 |
| Human Intestinal Absorption (HIA): | 0.601 | 20% Bioavailability (F20%): | 0.854 |
| 30% Bioavailability (F30%): | 0.994 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.577 | Plasma Protein Binding (PPB): | 18.77% |
| Volume Distribution (VD): | 3.281 | Fu: | 71.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.043 | CYP1A2-substrate: | 0.112 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.694 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.901 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.353 |
| CYP3A4-inhibitor: | 0.002 | CYP3A4-substrate: | 0.103 |
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ADMET: Excretion
| Clearance (CL): | 4.868 | Half-life (T1/2): | 0.571 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.046 |
| Drug-inuced Liver Injury (DILI): | 0.036 | AMES Toxicity: | 0.148 |
| Rat Oral Acute Toxicity: | 0.633 | Maximum Recommended Daily Dose: | 0.219 |
| Skin Sensitization: | 0.734 | Carcinogencity: | 0.044 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.226 |
| Respiratory Toxicity: | 0.161 |
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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 | ||
 |
D0Z1FX |  |
0.276 | ||||
|
D07HBX |  |
0.250 | ||||
|
D0Z4EI |  |
0.241 | ||||
|
D05SHK |  |
0.241 | ||||
|
D06BQU |  |
0.240 | ||||
|
D0S0LZ |  |
0.232 | ||||
|
D07HZY |  |
0.231 | ||||
|
D07MOX |  |
0.228 | ||||
|
D0I3RO |  |
0.222 | ||||
|
D03DXN |  |
0.221 | ||||