NPs Basic Information
|
Name |
Cyclohexane, (2-nitro-2-propenyl)-
|
| Molecular Formula | C9H15NO2 | |
| IUPAC Name* |
2-nitroprop-2-enylcyclohexane
|
|
| SMILES |
C=C(CC1CCCCC1)[N+](=O)[O-]
|
|
| InChI |
InChI=1S/C9H15NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h9H,1-7H2
|
|
| InChIKey |
DXHNHQIKLTZOQX-UHFFFAOYSA-N
|
|
| Synonyms |
1-Cyclohexyl-2-nitro-2-propene; (2-Nitro-2-propenyl)cyclohexane #; Cyclohexane, (2-nitro-2-propenyl)-
|
|
| CAS | NA | |
| PubChem CID | 557866 | |
| 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: | 169.22 | ALogp: | 3.7 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 45.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.479 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.457 | MDCK Permeability: | 0.00009530 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.929 | Plasma Protein Binding (PPB): | 76.04% |
| Volume Distribution (VD): | 0.929 | Fu: | 24.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.912 | CYP1A2-substrate: | 0.739 |
| CYP2C19-inhibitor: | 0.944 | CYP2C19-substrate: | 0.524 |
| CYP2C9-inhibitor: | 0.661 | CYP2C9-substrate: | 0.895 |
| CYP2D6-inhibitor: | 0.086 | CYP2D6-substrate: | 0.415 |
| CYP3A4-inhibitor: | 0.165 | CYP3A4-substrate: | 0.157 |
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ADMET: Excretion
| Clearance (CL): | 5.638 | Half-life (T1/2): | 0.401 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.512 |
| Drug-inuced Liver Injury (DILI): | 0.261 | AMES Toxicity: | 0.846 |
| Rat Oral Acute Toxicity: | 0.037 | Maximum Recommended Daily Dose: | 0.17 |
| Skin Sensitization: | 0.934 | Carcinogencity: | 0.925 |
| Eye Corrosion: | 0.768 | Eye Irritation: | 0.978 |
| Respiratory Toxicity: | 0.949 |
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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 | ||
| ENC000492 |  |
0.419 | D03DVJ |  |
0.391 | ||
| ENC000644 |  |
0.362 | D04JPJ |  |
0.293 | ||
| ENC001222 |  |
0.314 | D04URO |  |
0.281 | ||
| ENC001169 |  |
0.304 | D0Y3ME |  |
0.255 | ||
| ENC000183 |  |
0.282 | D07GRH |  |
0.250 | ||
| ENC001306 |  |
0.269 | D0N4PZ |  |
0.250 | ||
| ENC000170 |  |
0.255 | D08MRN |  |
0.239 | ||
| ENC002200 |  |
0.242 | D0J0ZS |  |
0.222 | ||
| ENC002098 |  |
0.242 | D08VSI |  |
0.217 | ||
| ENC002181 |  |
0.234 | D07XJM |  |
0.215 | ||