NPs Basic Information
|
Name |
Nonylcyclopropane
|
| Molecular Formula | C12H24 | |
| IUPAC Name* |
nonylcyclopropane
|
|
| SMILES |
CCCCCCCCCC1CC1
|
|
| InChI |
InChI=1S/C12H24/c1-2-3-4-5-6-7-8-9-12-10-11-12/h12H,2-11H2,1H3
|
|
| InChIKey |
DTLFSMAJSOYMCO-UHFFFAOYSA-N
|
|
| Synonyms |
Nonylcyclopropane; Cyclopropane, nonyl-; Nonyl cyclopropane; 74663-85-7; Nonylcyclopropane #; n-nonyl-cyclopropane; DTXSID00880869
|
|
| CAS | 74663-85-7 | |
| PubChem CID | 522556 | |
| 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: | 168.32 | ALogp: | 6.2 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.446 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.545 | MDCK Permeability: | 0.00001380 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.37 |
| 30% Bioavailability (F30%): | 0.964 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.377 | Plasma Protein Binding (PPB): | 97.63% |
| Volume Distribution (VD): | 3.032 | Fu: | 1.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.671 | CYP1A2-substrate: | 0.277 |
| CYP2C19-inhibitor: | 0.549 | CYP2C19-substrate: | 0.187 |
| CYP2C9-inhibitor: | 0.305 | CYP2C9-substrate: | 0.927 |
| CYP2D6-inhibitor: | 0.229 | CYP2D6-substrate: | 0.118 |
| CYP3A4-inhibitor: | 0.257 | CYP3A4-substrate: | 0.093 |
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ADMET: Excretion
| Clearance (CL): | 5.279 | Half-life (T1/2): | 0.11 |
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ADMET: Toxicity
| hERG Blockers: | 0.133 | Human Hepatotoxicity (H-HT): | 0.036 |
| Drug-inuced Liver Injury (DILI): | 0.263 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.043 |
| Skin Sensitization: | 0.929 | Carcinogencity: | 0.054 |
| Eye Corrosion: | 0.991 | Eye Irritation: | 0.984 |
| Respiratory Toxicity: | 0.353 |
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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 | ||
| ENC000317 |  |
0.590 | D0XN8C |  |
0.453 | ||
| ENC000542 |  |
0.590 | D03ZJE |  |
0.409 | ||
| ENC000330 |  |
0.590 | D05ATI |  |
0.397 | ||
| ENC000493 |  |
0.590 | D0Z5SM |  |
0.354 | ||
| ENC000455 |  |
0.548 | D0Z5BC |  |
0.346 | ||
| ENC000502 |  |
0.548 | D0Y8DP |  |
0.339 | ||
| ENC000267 |  |
0.548 | D07ILQ |  |
0.324 | ||
| ENC000473 |  |
0.548 | D0I4DQ |  |
0.321 | ||
| ENC000720 |  |
0.548 | D05QNO |  |
0.302 | ||
| ENC000265 |  |
0.523 | D00CTS |  |
0.301 | ||