NPs Basic Information
|
Name |
7-Azabicyclo[4.1.0]heptane, 1-methyl-4-(1-methylethyl)-
|
| Molecular Formula | C10H19N | |
| IUPAC Name* |
1-methyl-4-propan-2-yl-7-azabicyclo[4.1.0]heptane
|
|
| SMILES |
CC(C)C1CCC2(C(C1)N2)C
|
|
| InChI |
InChI=1S/C10H19N/c1-7(2)8-4-5-10(3)9(6-8)11-10/h7-9,11H,4-6H2,1-3H3
|
|
| InChIKey |
DIEVFLLHUVQQSG-UHFFFAOYSA-N
|
|
| Synonyms |
7-Azabicyclo[4.1.0]heptane, 1-methyl-4-(1-methylethyl)-; 77774-31-3; 4-Isopropyl-1-methyl-7-azabicyclo[4.1.0]heptane #; 1-Methyl-4-(1-methylethyl)-7-azabicyclo[4.1.0]heptane
|
|
| CAS | NA | |
| PubChem CID | 557574 | |
| 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: | 153.26 | ALogp: | 2.3 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 21.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 11 | QED Weighted: | 0.575 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.397 | MDCK Permeability: | 0.00001510 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.155 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.662 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.66 | Plasma Protein Binding (PPB): | 37.97% |
| Volume Distribution (VD): | 1.45 | Fu: | 58.67% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.113 | CYP1A2-substrate: | 0.557 |
| CYP2C19-inhibitor: | 0.046 | CYP2C19-substrate: | 0.926 |
| CYP2C9-inhibitor: | 0.05 | CYP2C9-substrate: | 0.402 |
| CYP2D6-inhibitor: | 0.19 | CYP2D6-substrate: | 0.864 |
| CYP3A4-inhibitor: | 0.096 | CYP3A4-substrate: | 0.651 |
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ADMET: Excretion
| Clearance (CL): | 10.494 | Half-life (T1/2): | 0.249 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.091 |
| Drug-inuced Liver Injury (DILI): | 0.019 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.79 | Maximum Recommended Daily Dose: | 0.745 |
| Skin Sensitization: | 0.259 | Carcinogencity: | 0.087 |
| Eye Corrosion: | 0.044 | Eye Irritation: | 0.015 |
| 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 | ||
| ENC000802 |  |
0.319 | D04CSZ |  |
0.311 | ||
| ENC001140 |  |
0.315 | D0V8HA |  |
0.240 | ||
| ENC002374 |  |
0.315 | D0H1QY |  |
0.229 | ||
| ENC004915 |  |
0.313 | D07QKN |  |
0.216 | ||
| ENC003266 |  |
0.313 | D0TQ1G |  |
0.175 | ||
| ENC000872 |  |
0.311 | D06PSS |  |
0.175 | ||
| ENC000950 |  |
0.311 | D03DVJ |  |
0.173 | ||
| ENC002264 |  |
0.311 | D0N1TP |  |
0.167 | ||
| ENC003125 |  |
0.304 | D08SVH |  |
0.167 | ||
| ENC005930 |  |
0.293 | D0G5CF |  |
0.167 | ||