NPs Basic Information
|
Name |
(2S)-5-hydroxy-2-methyl-chroman-4-one
|
| Molecular Formula | C10H10O2 | |
| IUPAC Name* |
2-methyl-2,3-dihydrochromen-4-one
|
|
| SMILES |
CC1CC(=O)c2ccccc2O1
|
|
| InChI |
InChI=1S/C10H10O2/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-5,7H,6H2,1H3/t7-/m0/s1
|
|
| InChIKey |
NCDSEQNSIBPEKG-ZETCQYMHSA-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: | 162.19 | ALogp: | 2.0 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 12 | QED Weighted: | 0.586 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.486 | MDCK Permeability: | 0.00002940 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.691 | Plasma Protein Binding (PPB): | 79.37% |
| Volume Distribution (VD): | 0.39 | Fu: | 13.08% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.903 | CYP1A2-substrate: | 0.474 |
| CYP2C19-inhibitor: | 0.788 | CYP2C19-substrate: | 0.235 |
| CYP2C9-inhibitor: | 0.168 | CYP2C9-substrate: | 0.382 |
| CYP2D6-inhibitor: | 0.18 | CYP2D6-substrate: | 0.714 |
| CYP3A4-inhibitor: | 0.043 | CYP3A4-substrate: | 0.241 |
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ADMET: Excretion
| Clearance (CL): | 10.757 | Half-life (T1/2): | 0.545 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.144 |
| Drug-inuced Liver Injury (DILI): | 0.785 | AMES Toxicity: | 0.704 |
| Rat Oral Acute Toxicity: | 0.174 | Maximum Recommended Daily Dose: | 0.1 |
| Skin Sensitization: | 0.175 | Carcinogencity: | 0.895 |
| Eye Corrosion: | 0.125 | Eye Irritation: | 0.904 |
| Respiratory Toxicity: | 0.212 |
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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 | ||
| ENC001031 |  |
0.585 | D06BYV |  |
0.352 | ||
| ENC002975 |  |
0.556 | D03GET |  |
0.346 | ||
| ENC005856 |  |
0.556 | D0D5GG |  |
0.340 | ||
| ENC002342 |  |
0.521 | D0L1WV |  |
0.339 | ||
| ENC004793 |  |
0.478 | D06DLI |  |
0.315 | ||
| ENC003116 |  |
0.458 | D08EOD |  |
0.293 | ||
| ENC000681 |  |
0.432 | D05EPM |  |
0.288 | ||
| ENC006142 |  |
0.417 | D08CCE |  |
0.288 | ||
| ENC000038 |  |
0.404 | D0M2MC |  |
0.286 | ||
| ENC000856 |  |
0.400 | D0U7GK |  |
0.279 | ||