NPs Basic Information
|
Name |
4-Methyl-2-hexanone
|
| Molecular Formula | C7H14O | |
| IUPAC Name* |
4-methylhexan-2-one
|
|
| SMILES |
CCC(C)CC(=O)C
|
|
| InChI |
InChI=1S/C7H14O/c1-4-6(2)5-7(3)8/h6H,4-5H2,1-3H3
|
|
| InChIKey |
XUPXMIAWKPTZLZ-UHFFFAOYSA-N
|
|
| Synonyms |
4-METHYL-2-HEXANONE; 4-methylhexan-2-one; 105-42-0; 2-Hexanone, 4-methyl-; 3-methyl-5-hexanone; Methyl 2-methylbutyl ketone; 91FRP8DB78; NSC-128218; NSC128218; NSC 128218; UNII-91FRP8DB78; SCHEMBL270159; DTXSID60870448; LMFA12000085; MFCD00048654; AKOS011914108; AS-57098; BB 0263047; FT-0692539; EN300-1244746; Q24730663
|
|
| CAS | 105-42-0 | |
| PubChem CID | 7754 | |
| 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: | 114.19 | ALogp: | 1.8 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 8 | QED Weighted: | 0.551 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.302 | MDCK Permeability: | 0.00002890 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.035 |
| 30% Bioavailability (F30%): | 0.007 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.997 | Plasma Protein Binding (PPB): | 41.44% |
| Volume Distribution (VD): | 0.864 | Fu: | 59.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.515 | CYP1A2-substrate: | 0.875 |
| CYP2C19-inhibitor: | 0.172 | CYP2C19-substrate: | 0.898 |
| CYP2C9-inhibitor: | 0.088 | CYP2C9-substrate: | 0.758 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.491 |
| CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.225 |
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ADMET: Excretion
| Clearance (CL): | 10.161 | Half-life (T1/2): | 0.772 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.077 |
| Drug-inuced Liver Injury (DILI): | 0.11 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.035 |
| Skin Sensitization: | 0.322 | Carcinogencity: | 0.117 |
| Eye Corrosion: | 0.986 | Eye Irritation: | 0.986 |
| Respiratory Toxicity: | 0.061 |
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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 | ||
| ENC001138 |  |
0.593 | D0ZK8H |  |
0.429 | ||
| ENC000237 |  |
0.542 | D04MWJ |  |
0.270 | ||
| ENC000416 |  |
0.536 | D0G8SQ |  |
0.270 | ||
| ENC000182 |  |
0.458 | D00WUF |  |
0.263 | ||
| ENC001212 |  |
0.438 | D0Q9HF |  |
0.250 | ||
| ENC001788 |  |
0.438 | D02KBD |  |
0.245 | ||
| ENC000819 |  |
0.412 | D0M1PQ |  |
0.243 | ||
| ENC000307 |  |
0.400 | D0Y3KG |  |
0.243 | ||
| ENC001474 |  |
0.400 | D07ZTO |  |
0.237 | ||
| ENC000241 |  |
0.387 | D09PUL |  |
0.222 | ||