NPs Basic Information
|
Name |
Cyclohexanone, 4-methyl-, O-methyloxime
|
| Molecular Formula | C8H15NO | |
| IUPAC Name* |
N-methoxy-4-methylcyclohexan-1-imine
|
|
| SMILES |
CC1CCC(=NOC)CC1
|
|
| InChI |
InChI=1S/C8H15NO/c1-7-3-5-8(6-4-7)9-10-2/h7H,3-6H2,1-2H3
|
|
| InChIKey |
JXUARPBJPKHWAR-UHFFFAOYSA-N
|
|
| Synonyms |
Cyclohexanone, 4-methyl-, O-methyloxime; 39477-43-5; SCHEMBL7756325; 4-Methylcyclohexanone O-methyl oxime; 4-Methylcyclohexanone o-methyloxime #
|
|
| CAS | NA | |
| PubChem CID | 549743 | |
| 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: | 141.21 | ALogp: | 1.8 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 21.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 10 | QED Weighted: | 0.514 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.476 | MDCK Permeability: | 0.00002500 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.018 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.72 |
| 30% Bioavailability (F30%): | 0.392 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.996 | Plasma Protein Binding (PPB): | 64.93% |
| Volume Distribution (VD): | 1.58 | Fu: | 27.75% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.145 | CYP1A2-substrate: | 0.587 |
| CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.874 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.868 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.734 |
| CYP3A4-inhibitor: | 0.035 | CYP3A4-substrate: | 0.242 |
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ADMET: Excretion
| Clearance (CL): | 0.9 | Half-life (T1/2): | 0.514 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.915 |
| Drug-inuced Liver Injury (DILI): | 0.148 | AMES Toxicity: | 0.263 |
| Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.031 |
| Skin Sensitization: | 0.659 | Carcinogencity: | 0.92 |
| Eye Corrosion: | 0.279 | Eye Irritation: | 0.934 |
| Respiratory Toxicity: | 0.537 |
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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 | ||
| ENC000895 |  |
0.316 | D04CSZ |  |
0.213 | ||
| ENC001082 |  |
0.267 | D03DVJ |  |
0.180 | ||
| ENC001046 |  |
0.255 | D07QKN |  |
0.176 | ||
| ENC001887 |  |
0.250 | D0R7WU |  |
0.170 | ||
| ENC001191 |  |
0.250 | D0VR7W |  |
0.167 | ||
| ENC000791 |  |
0.238 | D0W3OS |  |
0.165 | ||
| ENC001216 |  |
0.234 | D0H1QY |  |
0.163 | ||
| ENC002374 |  |
0.232 | D0J1ML |  |
0.163 | ||
| ENC001817 |  |
0.232 | D06XMU |  |
0.160 | ||
| ENC000808 |  |
0.232 | D0P0RX |  |
0.159 | ||