NPs Basic Information
|
Name |
3,5-Dimethylheptan-4-one
|
| Molecular Formula | C9H18O | |
| IUPAC Name* |
3,5-dimethylheptan-4-one
|
|
| SMILES |
CCC(C)C(=O)C(C)CC
|
|
| InChI |
InChI=1S/C9H18O/c1-5-7(3)9(10)8(4)6-2/h7-8H,5-6H2,1-4H3
|
|
| InChIKey |
VZXXYILNWWRSGE-UHFFFAOYSA-N
|
|
| Synonyms |
3,5-Dimethylheptan-4-one; 19549-84-9; 3,5-Dimethyl-4-heptanone; 4-Heptanone, 3,5-dimethyl-; di-sec-butyl ketone; EINECS 243-150-4; SCHEMBL270073; DTXSID00871297; AKOS016009812; DB-044911; FT-0637875; A905390
|
|
| CAS | 19549-84-9 | |
| PubChem CID | 89181 | |
| 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: | 142.24 | ALogp: | 2.7 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 10 | QED Weighted: | 0.587 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.295 | MDCK Permeability: | 0.00001420 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.025 |
| 30% Bioavailability (F30%): | 0.112 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.988 | Plasma Protein Binding (PPB): | 82.78% |
| Volume Distribution (VD): | 1.69 | Fu: | 20.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.508 | CYP1A2-substrate: | 0.877 |
| CYP2C19-inhibitor: | 0.098 | CYP2C19-substrate: | 0.896 |
| CYP2C9-inhibitor: | 0.097 | CYP2C9-substrate: | 0.28 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.323 |
| CYP3A4-inhibitor: | 0.059 | CYP3A4-substrate: | 0.421 |
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ADMET: Excretion
| Clearance (CL): | 12.483 | Half-life (T1/2): | 0.826 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.404 |
| Drug-inuced Liver Injury (DILI): | 0.748 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.241 | Maximum Recommended Daily Dose: | 0.029 |
| Skin Sensitization: | 0.263 | Carcinogencity: | 0.145 |
| Eye Corrosion: | 0.97 | Eye Irritation: | 0.982 |
| Respiratory Toxicity: | 0.653 |
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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 | ||
| ENC000771 |  |
0.621 | D0ZK8H |  |
0.324 | ||
| ENC003040 |  |
0.477 | D00WUF |  |
0.262 | ||
| ENC001232 |  |
0.432 | D0Y3KG |  |
0.244 | ||
| ENC000289 |  |
0.400 | D07ZTO |  |
0.238 | ||
| ENC000819 |  |
0.395 | D04MWJ |  |
0.238 | ||
| ENC000182 |  |
0.379 | D0B7OD |  |
0.222 | ||
| ENC000768 |  |
0.378 | D02KBD |  |
0.222 | ||
| ENC000225 |  |
0.364 | D05PLH |  |
0.220 | ||
| ENC002251 |  |
0.359 | D0Q9HF |  |
0.220 | ||
| ENC000001 |  |
0.343 | D0M1PQ |  |
0.214 | ||