NPs Basic Information
|
Name |
Cyclohexanamine, N-3-butenyl-N-methyl-
|
| Molecular Formula | C11H21N | |
| IUPAC Name* |
N-but-3-enyl-N-methylcyclohexanamine
|
|
| SMILES |
CN(CCC=C)C1CCCCC1
|
|
| InChI |
InChI=1S/C11H21N/c1-3-4-10-12(2)11-8-6-5-7-9-11/h3,11H,1,4-10H2,2H3
|
|
| InChIKey |
AXOPIZBVDHRVPR-UHFFFAOYSA-N
|
|
| Synonyms |
SCHEMBL13123585; Cyclohexanamine, N-3-butenyl-N-methyl-; N-(3-Butenyl)-N-methylcyclohexanamine #
|
|
| CAS | NA | |
| PubChem CID | 541912 | |
| 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: | 167.29 | ALogp: | 3.2 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 3.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.578 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.417 | MDCK Permeability: | 0.00000951 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.018 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.066 |
| 30% Bioavailability (F30%): | 0.015 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.958 | Plasma Protein Binding (PPB): | 41.98% |
| Volume Distribution (VD): | 1.829 | Fu: | 63.49% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.077 | CYP1A2-substrate: | 0.716 |
| CYP2C19-inhibitor: | 0.029 | CYP2C19-substrate: | 0.962 |
| CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.104 |
| CYP2D6-inhibitor: | 0.916 | CYP2D6-substrate: | 0.918 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.304 |
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ADMET: Excretion
| Clearance (CL): | 8.394 | Half-life (T1/2): | 0.355 |
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ADMET: Toxicity
| hERG Blockers: | 0.062 | Human Hepatotoxicity (H-HT): | 0.218 |
| Drug-inuced Liver Injury (DILI): | 0.021 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.825 | Maximum Recommended Daily Dose: | 0.17 |
| Skin Sensitization: | 0.932 | Carcinogencity: | 0.167 |
| Eye Corrosion: | 0.981 | Eye Irritation: | 0.705 |
| Respiratory Toxicity: | 0.968 |
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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 | ||
| ENC000080 |  |
0.377 | D03DVJ |  |
0.327 | ||
| ENC000492 |  |
0.348 | D04JPJ |  |
0.310 | ||
| ENC000644 |  |
0.327 | D07GRH |  |
0.246 | ||
| ENC001283 |  |
0.314 | D07XJM |  |
0.244 | ||
| ENC001169 |  |
0.298 | D04URO |  |
0.233 | ||
| ENC001261 |  |
0.291 | D08MRN |  |
0.219 | ||
| ENC001306 |  |
0.288 | D0N4PZ |  |
0.209 | ||
| ENC001165 |  |
0.286 | D0OK5I |  |
0.207 | ||
| ENC000183 |  |
0.275 | D02LRQ |  |
0.200 | ||
| ENC001167 |  |
0.270 | D0R1WR |  |
0.200 | ||