NPs Basic Information
|
Name |
Ketone, 2,2-dimethyl cyclohexyl methyl
|
| Molecular Formula | C10H18O | |
| IUPAC Name* |
1-(2,2-dimethylcyclohexyl)ethanone
|
|
| SMILES |
CC(=O)C1CCCCC1(C)C
|
|
| InChI |
InChI=1S/C10H18O/c1-8(11)9-6-4-5-7-10(9,2)3/h9H,4-7H2,1-3H3
|
|
| InChIKey |
VXHOFFZAGUMFCK-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 154.25 | ALogp: | 2.8 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.564 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.411 | MDCK Permeability: | 0.00001570 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.129 |
| 30% Bioavailability (F30%): | 0.417 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.975 | Plasma Protein Binding (PPB): | 88.76% |
| Volume Distribution (VD): | 0.856 | Fu: | 22.25% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.269 | CYP1A2-substrate: | 0.868 |
| CYP2C19-inhibitor: | 0.332 | CYP2C19-substrate: | 0.853 |
| CYP2C9-inhibitor: | 0.207 | CYP2C9-substrate: | 0.937 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.883 |
| CYP3A4-inhibitor: | 0.029 | CYP3A4-substrate: | 0.207 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 11.107 | Half-life (T1/2): | 0.528 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.105 |
| Drug-inuced Liver Injury (DILI): | 0.113 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.088 | Maximum Recommended Daily Dose: | 0.085 |
| Skin Sensitization: | 0.414 | Carcinogencity: | 0.047 |
| Eye Corrosion: | 0.989 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.87 |
——————————————————————————————————————————
*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 | ||
| ENC002923 |  |
0.333 | D0H1QY |  |
0.289 | ||
| ENC001350 |  |
0.321 | D07BSQ |  |
0.274 | ||
| ENC002662 |  |
0.320 | D00VZZ |  |
0.274 | ||
| ENC000333 |  |
0.319 | D0B4RU |  |
0.274 | ||
| ENC002417 |  |
0.318 | D0F1UL |  |
0.274 | ||
| ENC001341 |  |
0.318 | D04SFH |  |
0.260 | ||
| ENC001742 |  |
0.313 | D07QKN |  |
0.245 | ||
| ENC001299 |  |
0.304 | D0J0ZS |  |
0.240 | ||
| ENC003050 |  |
0.298 | D0CK3G |  |
0.240 | ||
| ENC002543 |  |
0.296 | D0WO8W |  |
0.234 | ||