NPs Basic Information
|
Name |
2,3-Dihydro-2-methyl-benzopyran-4,5-diol
|
| Molecular Formula | C10H12O3 | |
| IUPAC Name* |
(2R,4R)-2-methyl-3,4-dihydro-2H-chromene-4,5-diol
|
|
| SMILES |
C[C@@H]1C[C@H](C2=C(C=CC=C2O1)O)O
|
|
| InChI |
InChI=1S/C10H12O3/c1-6-5-8(12)10-7(11)3-2-4-9(10)13-6/h2-4,6,8,11-12H,5H2,1H3/t6-,8-/m1/s1
|
|
| InChIKey |
BXFIHDMPMGLIDF-HTRCEHHLSA-N
|
|
| Synonyms |
2,3-dihydro-2-methyl-benzopyran-4,5-diol
|
|
| CAS | NA | |
| PubChem CID | 133626839 | |
| 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: | 180.2 | ALogp: | 1.3 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 13 | QED Weighted: | 0.643 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.776 | MDCK Permeability: | 0.00001100 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.922 | Plasma Protein Binding (PPB): | 62.49% |
| Volume Distribution (VD): | 2.363 | Fu: | 32.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.641 | CYP1A2-substrate: | 0.248 |
| CYP2C19-inhibitor: | 0.326 | CYP2C19-substrate: | 0.756 |
| CYP2C9-inhibitor: | 0.209 | CYP2C9-substrate: | 0.954 |
| CYP2D6-inhibitor: | 0.222 | CYP2D6-substrate: | 0.753 |
| CYP3A4-inhibitor: | 0.03 | CYP3A4-substrate: | 0.293 |
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ADMET: Excretion
| Clearance (CL): | 8.474 | Half-life (T1/2): | 0.619 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.228 |
| Drug-inuced Liver Injury (DILI): | 0.493 | AMES Toxicity: | 0.162 |
| Rat Oral Acute Toxicity: | 0.795 | Maximum Recommended Daily Dose: | 0.974 |
| Skin Sensitization: | 0.35 | Carcinogencity: | 0.474 |
| Eye Corrosion: | 0.034 | Eye Irritation: | 0.977 |
| Respiratory Toxicity: | 0.766 |
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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 | ||
 |
D07HBX |  |
0.260 | ||||
|
D0Q5MQ |  |
0.257 | ||||
|
D0WE3O |  |
0.247 | ||||
|
D0H6QU |  |
0.240 | ||||
|
D04EYC |  |
0.236 | ||||
|
D0O6IU |  |
0.232 | ||||
|
D0A3HB |  |
0.228 | ||||
|
D07MGA |  |
0.228 | ||||
|
D0C4YC |  |
0.226 | ||||
|
D06GIP |  |
0.226 | ||||