NPs Basic Information
|
Name |
4-Amino-7-diethylamino-chromen-2-one
|
| Molecular Formula | C13H16N2O2 | |
| IUPAC Name* |
4-amino-7-(diethylamino)chromen-2-one
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|
| SMILES |
CCN(CC)C1=CC2=C(C=C1)C(=CC(=O)O2)N
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|
| InChI |
InChI=1S/C13H16N2O2/c1-3-15(4-2)9-5-6-10-11(14)8-13(16)17-12(10)7-9/h5-8H,3-4,14H2,1-2H3
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|
| InChIKey |
ZWMJHQPSELHDQT-UHFFFAOYSA-N
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|
| Synonyms |
4-Amino-7-diethylamino-chromen-2-one; Oprea1_812990; STK331473; 4-Amino-7-(diethylamino)-2H-chromen-2-one; 4-Amino-7-(diethylamino)-2H-chromen-2-one #
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|
| CAS | NA | |
| PubChem CID | 612530 | |
| 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: | 232.28 | ALogp: | 1.8 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.826 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.789 | MDCK Permeability: | 0.00003310 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.998 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.105 |
| 30% Bioavailability (F30%): | 0.989 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.17 | Plasma Protein Binding (PPB): | 72.40% |
| Volume Distribution (VD): | 1.349 | Fu: | 39.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.969 | CYP1A2-substrate: | 0.947 |
| CYP2C19-inhibitor: | 0.403 | CYP2C19-substrate: | 0.17 |
| CYP2C9-inhibitor: | 0.198 | CYP2C9-substrate: | 0.233 |
| CYP2D6-inhibitor: | 0.64 | CYP2D6-substrate: | 0.644 |
| CYP3A4-inhibitor: | 0.128 | CYP3A4-substrate: | 0.141 |
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ADMET: Excretion
| Clearance (CL): | 10.769 | Half-life (T1/2): | 0.386 |
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ADMET: Toxicity
| hERG Blockers: | 0.076 | Human Hepatotoxicity (H-HT): | 0.536 |
| Drug-inuced Liver Injury (DILI): | 0.916 | AMES Toxicity: | 0.719 |
| Rat Oral Acute Toxicity: | 0.705 | Maximum Recommended Daily Dose: | 0.8 |
| Skin Sensitization: | 0.909 | Carcinogencity: | 0.891 |
| Eye Corrosion: | 0.118 | Eye Irritation: | 0.98 |
| Respiratory Toxicity: | 0.909 |
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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 | ||
| ENC000798 |  |
0.482 | D07NAJ |  |
0.280 | ||
| ENC001539 |  |
0.431 | D0G5UB |  |
0.274 | ||
| ENC000672 |  |
0.407 | D0U5SI |  |
0.270 | ||
| ENC000078 |  |
0.329 | D0TZ1G |  |
0.270 | ||
| ENC002806 |  |
0.328 | D0Q7ZG |  |
0.265 | ||
| ENC001537 |  |
0.323 | D08VYV |  |
0.263 | ||
| ENC002793 |  |
0.318 | D0H2SY |  |
0.256 | ||
| ENC001561 |  |
0.317 | D04NQI |  |
0.255 | ||
| ENC002371 |  |
0.297 | D0U2CV |  |
0.254 | ||
| ENC004983 |  |
0.288 | D0FA2O |  |
0.253 | ||