NPs Basic Information
|
Name |
7-Hydroxy-2,5-dimethyl-chromen
|
| Molecular Formula | C11H12O2 | |
| IUPAC Name* |
2,5-dimethyl-2H-chromen-7-ol
|
|
| SMILES |
CC1C=CC2=C(O1)C=C(C=C2C)O
|
|
| InChI |
InChI=1S/C11H12O2/c1-7-5-9(12)6-11-10(7)4-3-8(2)13-11/h3-6,8,12H,1-2H3
|
|
| InChIKey |
IGHKOJVAYRFTOU-UHFFFAOYSA-N
|
|
| Synonyms |
7-hydroxy-2,5-dimethyl-chromen
|
|
| CAS | NA | |
| PubChem CID | 145915969 | |
| 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: | 176.21 | ALogp: | 2.7 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 29.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 13 | QED Weighted: | 0.657 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.593 | MDCK Permeability: | 0.00001920 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.122 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.012 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.749 | Plasma Protein Binding (PPB): | 93.86% |
| Volume Distribution (VD): | 1.789 | Fu: | 4.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.912 | CYP1A2-substrate: | 0.779 |
| CYP2C19-inhibitor: | 0.386 | CYP2C19-substrate: | 0.75 |
| CYP2C9-inhibitor: | 0.075 | CYP2C9-substrate: | 0.901 |
| CYP2D6-inhibitor: | 0.839 | CYP2D6-substrate: | 0.914 |
| CYP3A4-inhibitor: | 0.277 | CYP3A4-substrate: | 0.291 |
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ADMET: Excretion
| Clearance (CL): | 16.095 | Half-life (T1/2): | 0.676 |
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ADMET: Toxicity
| hERG Blockers: | 0.055 | Human Hepatotoxicity (H-HT): | 0.59 |
| Drug-inuced Liver Injury (DILI): | 0.243 | AMES Toxicity: | 0.747 |
| Rat Oral Acute Toxicity: | 0.226 | Maximum Recommended Daily Dose: | 0.876 |
| Skin Sensitization: | 0.705 | Carcinogencity: | 0.828 |
| Eye Corrosion: | 0.08 | Eye Irritation: | 0.708 |
| Respiratory Toxicity: | 0.863 |
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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 | ||
| ENC004406 |  |
0.489 | D07MGA |  |
0.260 | ||
| ENC005294 |  |
0.489 | D07EXH |  |
0.250 | ||
| ENC005718 |  |
0.451 | D0S5CH |  |
0.227 | ||
| ENC000084 |  |
0.378 | D06GIP |  |
0.226 | ||
| ENC002088 |  |
0.361 | D02UFG |  |
0.226 | ||
| ENC005178 |  |
0.345 | D0M8RC |  |
0.219 | ||
| ENC003735 |  |
0.345 | D0S5LH |  |
0.214 | ||
| ENC001617 |  |
0.345 | D0P1FO |  |
0.205 | ||
| ENC002285 |  |
0.333 | D0FA2O |  |
0.203 | ||
| ENC000729 |  |
0.321 | D0H2ZW |  |
0.198 | ||