NPs Basic Information
|
Name |
Crotonophenone, 2',5'-dimethyl-
|
| Molecular Formula | C12H14O | |
| IUPAC Name* |
(E)-1-(2,5-dimethylphenyl)but-2-en-1-one
|
|
| SMILES |
C/C=C/C(=O)C1=C(C=CC(=C1)C)C
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|
| InChI |
InChI=1S/C12H14O/c1-4-5-12(13)11-8-9(2)6-7-10(11)3/h4-8H,1-3H3/b5-4+
|
|
| InChIKey |
QQXCFWMNVWQGQX-SNAWJCMRSA-N
|
|
| Synonyms |
Crotonophenone, 2',5'-dimethyl-; (2E)-1-(2,5-Dimethylphenyl)-2-buten-1-one #
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|
| CAS | NA | |
| PubChem CID | 5373610 | |
| 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: | 174.24 | ALogp: | 3.2 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.491 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.483 | MDCK Permeability: | 0.00002300 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.219 | Plasma Protein Binding (PPB): | 95.44% |
| Volume Distribution (VD): | 0.808 | Fu: | 2.49% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.951 | CYP1A2-substrate: | 0.936 |
| CYP2C19-inhibitor: | 0.837 | CYP2C19-substrate: | 0.791 |
| CYP2C9-inhibitor: | 0.43 | CYP2C9-substrate: | 0.801 |
| CYP2D6-inhibitor: | 0.473 | CYP2D6-substrate: | 0.916 |
| CYP3A4-inhibitor: | 0.324 | CYP3A4-substrate: | 0.421 |
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ADMET: Excretion
| Clearance (CL): | 8.24 | Half-life (T1/2): | 0.591 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.267 |
| Drug-inuced Liver Injury (DILI): | 0.238 | AMES Toxicity: | 0.378 |
| Rat Oral Acute Toxicity: | 0.061 | Maximum Recommended Daily Dose: | 0.826 |
| Skin Sensitization: | 0.84 | Carcinogencity: | 0.703 |
| Eye Corrosion: | 0.922 | Eye Irritation: | 0.993 |
| Respiratory Toxicity: | 0.963 |
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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 | ||
| ENC002913 |  |
0.489 | D0T3NY |  |
0.382 | ||
| ENC004879 |  |
0.480 | D05VIX |  |
0.361 | ||
| ENC000552 |  |
0.476 | D06GIP |  |
0.333 | ||
| ENC000180 |  |
0.475 | D01PJR |  |
0.309 | ||
| ENC000649 |  |
0.442 | D0V9EN |  |
0.273 | ||
| ENC000498 |  |
0.442 | D0X4RN |  |
0.266 | ||
| ENC004624 |  |
0.382 | D0C4YC |  |
0.255 | ||
| ENC001748 |  |
0.379 | D01WJL |  |
0.255 | ||
| ENC001776 |  |
0.364 | D0S2BT |  |
0.250 | ||
| ENC005955 |  |
0.364 | D0WO8W |  |
0.250 | ||