NPs Basic Information
|
Name |
2-Methyl-4-heptanone
|
| Molecular Formula | C8H16O | |
| IUPAC Name* |
2-methylheptan-4-one
|
|
| SMILES |
CCCC(=O)CC(C)C
|
|
| InChI |
InChI=1S/C8H16O/c1-4-5-8(9)6-7(2)3/h7H,4-6H2,1-3H3
|
|
| InChIKey |
AKRJXOYALOGLHQ-UHFFFAOYSA-N
|
|
| Synonyms |
2-Methyl-4-heptanone; 2-Methylheptan-4-one; 626-33-5; 4-Heptanone, 2-methyl-; Isobutyl propyl ketone; 9EPS3PVK5G; ISOBUTYL n-PROPYL KETONE; EINECS 210-943-1; AI3-28138; UNII-9EPS3PVK5G; SCHEMBL104701; DTXSID4060816; AKRJXOYALOGLHQ-UHFFFAOYSA-; ZINC1845920; LMFA12000100; MFCD00027143; AKOS009159339; LS-13505; DB-054224; CS-0454369; FT-0632637; M0694; T72726
|
|
| CAS | 626-33-5 | |
| PubChem CID | 69378 | |
| 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: | 128.21 | ALogp: | 2.0 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 9 | QED Weighted: | 0.568 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.286 | MDCK Permeability: | 0.00003040 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.349 |
| 30% Bioavailability (F30%): | 0.177 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.998 | Plasma Protein Binding (PPB): | 46.84% |
| Volume Distribution (VD): | 0.927 | Fu: | 55.99% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.536 | CYP1A2-substrate: | 0.732 |
| CYP2C19-inhibitor: | 0.156 | CYP2C19-substrate: | 0.844 |
| CYP2C9-inhibitor: | 0.225 | CYP2C9-substrate: | 0.948 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.392 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.207 |
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ADMET: Excretion
| Clearance (CL): | 10.247 | Half-life (T1/2): | 0.877 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.102 |
| Drug-inuced Liver Injury (DILI): | 0.264 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.148 | Carcinogencity: | 0.037 |
| Eye Corrosion: | 0.891 | Eye Irritation: | 0.982 |
| Respiratory Toxicity: | 0.078 |
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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 | ||
| ENC000231 |  |
0.486 | D00WUF |  |
0.342 | ||
| ENC000241 |  |
0.484 | D0ZK8H |  |
0.303 | ||
| ENC000237 |  |
0.481 | D0Y3KG |  |
0.289 | ||
| ENC000376 |  |
0.429 | D05PLH |  |
0.250 | ||
| ENC000351 |  |
0.429 | D0G8SQ |  |
0.250 | ||
| ENC000645 |  |
0.415 | D02KBD |  |
0.231 | ||
| ENC000228 |  |
0.410 | D0R6BR |  |
0.226 | ||
| ENC000718 |  |
0.410 | D0OL6O |  |
0.225 | ||
| ENC001015 |  |
0.405 | D0HD9K |  |
0.222 | ||
| ENC000188 |  |
0.400 | D07ZTO |  |
0.220 | ||