NPs Basic Information
|
Name |
2,3-dihydro-2,2-dimethylquinazolin-4(1H)-one
|
| Molecular Formula | C10H12N2O | |
| IUPAC Name* |
2,2-dimethyl-1,3-dihydroquinazolin-4-one
|
|
| SMILES |
CC1(C)NC(=O)c2ccccc2N1
|
|
| InChI |
InChI=1S/C10H12N2O/c1-10(2)11-8-6-4-3-5-7(8)9(13)12-10/h3-6,11H,1-2H3,(H,12,13)
|
|
| InChIKey |
BXJMRXBQNLKDCI-UHFFFAOYSA-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: | 176.22 | ALogp: | 1.6 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 41.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 13 | QED Weighted: | 0.635 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.054 | MDCK Permeability: | 0.00009480 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.361 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.94 | Plasma Protein Binding (PPB): | 80.15% |
| Volume Distribution (VD): | 0.932 | Fu: | 19.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.884 | CYP1A2-substrate: | 0.86 |
| CYP2C19-inhibitor: | 0.303 | CYP2C19-substrate: | 0.761 |
| CYP2C9-inhibitor: | 0.066 | CYP2C9-substrate: | 0.779 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.295 |
| CYP3A4-inhibitor: | 0.044 | CYP3A4-substrate: | 0.139 |
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ADMET: Excretion
| Clearance (CL): | 3.63 | Half-life (T1/2): | 0.612 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.303 |
| Drug-inuced Liver Injury (DILI): | 0.953 | AMES Toxicity: | 0.126 |
| Rat Oral Acute Toxicity: | 0.06 | Maximum Recommended Daily Dose: | 0.034 |
| Skin Sensitization: | 0.503 | Carcinogencity: | 0.049 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.447 |
| Respiratory Toxicity: | 0.523 |
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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 |  |
0.367 | D01PZD |  |
0.381 | ||
| ENC004792 |  |
0.346 | D07RGW |  |
0.333 | ||
| ENC004993 |  |
0.339 | D03GET |  |
0.333 | ||
| ENC003914 |  |
0.333 | D08EOD |  |
0.328 | ||
| ENC000746 |  |
0.333 | D0U5RT |  |
0.306 | ||
| ENC001483 |  |
0.328 | D09NIA |  |
0.297 | ||
| ENC004648 |  |
0.324 | D0Y7RW |  |
0.297 | ||
| ENC006142 |  |
0.321 | D08UMH |  |
0.288 | ||
| ENC000179 |  |
0.318 | D0Z9NZ |  |
0.286 | ||
| ENC001741 |  |
0.311 | D06DLI |  |
0.281 | ||