NPs Basic Information
|
Name |
5,5-Diethyltridecane
|
| Molecular Formula | C17H36 | |
| IUPAC Name* |
5,5-diethyltridecane
|
|
| SMILES |
CCCCCCCCC(CC)(CC)CCCC
|
|
| InChI |
InChI=1S/C17H36/c1-5-9-11-12-13-14-16-17(7-3,8-4)15-10-6-2/h5-16H2,1-4H3
|
|
| InChIKey |
LDTSYLGSXJAMTG-UHFFFAOYSA-N
|
|
| Synonyms |
5,5-Diethyltridecane
|
|
| CAS | NA | |
| PubChem CID | 85977273 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 240.5 | ALogp: | 9.0 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 12 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 17 | QED Weighted: | 0.334 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.589 | MDCK Permeability: | 0.00000705 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.888 |
| 30% Bioavailability (F30%): | 0.995 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.147 | Plasma Protein Binding (PPB): | 97.92% |
| Volume Distribution (VD): | 2.762 | Fu: | 1.80% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.24 | CYP1A2-substrate: | 0.563 |
| CYP2C19-inhibitor: | 0.456 | CYP2C19-substrate: | 0.854 |
| CYP2C9-inhibitor: | 0.196 | CYP2C9-substrate: | 0.875 |
| CYP2D6-inhibitor: | 0.636 | CYP2D6-substrate: | 0.389 |
| CYP3A4-inhibitor: | 0.54 | CYP3A4-substrate: | 0.101 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.684 | Half-life (T1/2): | 0.043 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.169 | Human Hepatotoxicity (H-HT): | 0.141 |
| Drug-inuced Liver Injury (DILI): | 0.034 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.054 | Maximum Recommended Daily Dose: | 0.084 |
| Skin Sensitization: | 0.256 | Carcinogencity: | 0.125 |
| Eye Corrosion: | 0.959 | Eye Irritation: | 0.918 |
| Respiratory Toxicity: | 0.492 |
——————————————————————————————————————————
*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 | ||
| ENC005691 |  |
0.887 | D05ATI |  |
0.362 | ||
| ENC001242 |  |
0.547 | D0Z5SM |  |
0.347 | ||
| ENC001040 |  |
0.531 | D00MLW |  |
0.323 | ||
| ENC000493 |  |
0.531 | D07ILQ |  |
0.321 | ||
| ENC000473 |  |
0.529 | D05QNO |  |
0.319 | ||
| ENC000272 |  |
0.528 | D07UHS |  |
0.313 | ||
| ENC000421 |  |
0.527 | D00FGR |  |
0.312 | ||
| ENC000422 |  |
0.526 | D0D9NY |  |
0.310 | ||
| ENC000261 |  |
0.500 | D0XN8C |  |
0.309 | ||
| ENC000423 |  |
0.500 | D0O1PH |  |
0.299 | ||