NPs Basic Information
|
Name |
2,4-Dimethyl-3-hexanone
|
| Molecular Formula | C8H16O | |
| IUPAC Name* |
2,4-dimethylhexan-3-one
|
|
| SMILES |
CCC(C)C(=O)C(C)C
|
|
| InChI |
InChI=1S/C8H16O/c1-5-7(4)8(9)6(2)3/h6-7H,5H2,1-4H3
|
|
| InChIKey |
PZAPVPGZDHJUTO-UHFFFAOYSA-N
|
|
| Synonyms |
2,4-Dimethyl-3-hexanone; 2,4-dimethylhexan-3-one; 18641-70-8; 3-Hexanone, 2,4-dimethyl-; 2,4-Dimethyl hexanone-3; SCHEMBL269836; DTXSID70940080; AKOS013029676; DB-044598; FT-0637729; EN300-1245331
|
|
| CAS | 18641-70-8 | |
| PubChem CID | 86770 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 128.21 | ALogp: | 2.4 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 9 | QED Weighted: | 0.571 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.256 | MDCK Permeability: | 0.00002150 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.274 |
| 30% Bioavailability (F30%): | 0.175 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.993 | Plasma Protein Binding (PPB): | 78.04% |
| Volume Distribution (VD): | 1.845 | Fu: | 26.17% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.444 | CYP1A2-substrate: | 0.86 |
| CYP2C19-inhibitor: | 0.069 | CYP2C19-substrate: | 0.923 |
| CYP2C9-inhibitor: | 0.063 | CYP2C9-substrate: | 0.263 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.454 |
| CYP3A4-inhibitor: | 0.026 | CYP3A4-substrate: | 0.373 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 8.899 | Half-life (T1/2): | 0.782 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.453 |
| Drug-inuced Liver Injury (DILI): | 0.702 | AMES Toxicity: | 0.046 |
| Rat Oral Acute Toxicity: | 0.119 | Maximum Recommended Daily Dose: | 0.02 |
| Skin Sensitization: | 0.186 | Carcinogencity: | 0.082 |
| Eye Corrosion: | 0.947 | Eye Irritation: | 0.979 |
| Respiratory Toxicity: | 0.529 |
——————————————————————————————————————————
*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 | ||
| ENC000780 |  |
0.621 | D0ZK8H |  |
0.355 | ||
| ENC000819 |  |
0.471 | D0B2OT |  |
0.256 | ||
| ENC000289 |  |
0.444 | D04MWJ |  |
0.256 | ||
| ENC000187 |  |
0.424 | D07ZTO |  |
0.256 | ||
| ENC000186 |  |
0.400 | D00WUF |  |
0.250 | ||
| ENC001137 |  |
0.389 | D0R1QE |  |
0.240 | ||
| ENC000462 |  |
0.375 | D03QJL |  |
0.236 | ||
| ENC000001 |  |
0.375 | D0P7VJ |  |
0.217 | ||
| ENC000225 |  |
0.355 | D02KBD |  |
0.212 | ||
| ENC000397 |  |
0.351 | D05PLH |  |
0.211 | ||