NPs Basic Information
|
Name |
(r)-5-Hydroxy-2-methylchroman-4-one
|
| Molecular Formula | C10H10O3 | |
| IUPAC Name* |
(2R)-5-hydroxy-2-methyl-2,3-dihydrochromen-4-one
|
|
| SMILES |
C[C@@H]1CC(=O)C2=C(C=CC=C2O1)O
|
|
| InChI |
InChI=1S/C10H10O3/c1-6-5-8(12)10-7(11)3-2-4-9(10)13-6/h2-4,6,11H,5H2,1H3/t6-/m1/s1
|
|
| InChIKey |
WHEIRCBYUYIIMR-ZCFIWIBFSA-N
|
|
| Synonyms |
(r)-5-hydroxy-2-methylchroman-4-one; (2R)-5-hydroxy-2-methyl-2,3-dihydrochromen-4-one; (2R)-5-Hydroxy-2alpha-methyl-2,3-dihydro-4H-1-benzopyran-4-one
|
|
| CAS | NA | |
| PubChem CID | 73212813 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 178.18 | ALogp: | 2.0 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 13 | QED Weighted: | 0.663 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.617 | MDCK Permeability: | 0.00002440 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.014 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.868 | Plasma Protein Binding (PPB): | 84.71% |
| Volume Distribution (VD): | 0.79 | Fu: | 17.37% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.947 | CYP1A2-substrate: | 0.411 |
| CYP2C19-inhibitor: | 0.721 | CYP2C19-substrate: | 0.417 |
| CYP2C9-inhibitor: | 0.434 | CYP2C9-substrate: | 0.886 |
| CYP2D6-inhibitor: | 0.767 | CYP2D6-substrate: | 0.764 |
| CYP3A4-inhibitor: | 0.19 | CYP3A4-substrate: | 0.201 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.65 | Half-life (T1/2): | 0.49 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.195 |
| Drug-inuced Liver Injury (DILI): | 0.884 | AMES Toxicity: | 0.633 |
| Rat Oral Acute Toxicity: | 0.547 | Maximum Recommended Daily Dose: | 0.251 |
| Skin Sensitization: | 0.377 | Carcinogencity: | 0.918 |
| Eye Corrosion: | 0.091 | Eye Irritation: | 0.975 |
| Respiratory Toxicity: | 0.39 |
——————————————————————————————————————————
*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 | ||
| ENC005856 |  |
1.000 | D07MGA |  |
0.347 | ||
| ENC002342 |  |
0.667 | D07HBX |  |
0.260 | ||
| ENC000856 |  |
0.636 | D0H6QU |  |
0.257 | ||
| ENC002796 |  |
0.574 | D06BYV |  |
0.250 | ||
| ENC004792 |  |
0.556 | D0L1WV |  |
0.250 | ||
| ENC004794 |  |
0.542 | D04JHN |  |
0.247 | ||
| ENC004795 |  |
0.500 | D0E9CD |  |
0.245 | ||
| ENC003116 |  |
0.500 | D02NSF |  |
0.241 | ||
| ENC003459 |  |
0.500 | D0Q5MQ |  |
0.239 | ||
| ENC005565 |  |
0.480 | D0D5GG |  |
0.237 | ||