NPs Basic Information
|
Name |
Octadecane, 3-ethyl-5-(2-ethylbutyl)-
|
| Molecular Formula | C26H54 | |
| IUPAC Name* |
3-ethyl-5-(2-ethylbutyl)octadecane
|
|
| SMILES |
CCCCCCCCCCCCCC(CC(CC)CC)CC(CC)CC
|
|
| InChI |
InChI=1S/C26H54/c1-6-11-12-13-14-15-16-17-18-19-20-21-26(22-24(7-2)8-3)23-25(9-4)10-5/h24-26H,6-23H2,1-5H3
|
|
| InChIKey |
MFLJAIATZVGFPM-UHFFFAOYSA-N
|
|
| Synonyms |
3-Ethyl-5-(2-ethylbutyl)octadecane; Octadecane, 3-ethyl-5-(2-ethylbutyl)-; 55282-12-7; 3-Ethyl-5-(2'-ethylbutyl)octadecane; NSC157984; DTXSID50303356; CHEBI:192074; NSC-157984; 3-Ethyl-5-(2-ethylbutyl)octadecane #
|
|
| CAS | 55282-12-7 | |
| PubChem CID | 292285 | |
| 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: | 366.7 | ALogp: | 13.4 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 20 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 26 | QED Weighted: | 0.157 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.013 | MDCK Permeability: | 0.00000545 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.087 |
| 30% Bioavailability (F30%): | 0.992 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.008 | Plasma Protein Binding (PPB): | 97.71% |
| Volume Distribution (VD): | 3.589 | Fu: | 0.71% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.056 | CYP1A2-substrate: | 0.184 |
| CYP2C19-inhibitor: | 0.283 | CYP2C19-substrate: | 0.071 |
| CYP2C9-inhibitor: | 0.062 | CYP2C9-substrate: | 0.962 |
| CYP2D6-inhibitor: | 0.09 | CYP2D6-substrate: | 0.019 |
| CYP3A4-inhibitor: | 0.195 | CYP3A4-substrate: | 0.061 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.321 | Half-life (T1/2): | 0.013 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.35 | Human Hepatotoxicity (H-HT): | 0.013 |
| Drug-inuced Liver Injury (DILI): | 0.063 | AMES Toxicity: | 0.001 |
| Rat Oral Acute Toxicity: | 0.009 | Maximum Recommended Daily Dose: | 0.016 |
| Skin Sensitization: | 0.686 | Carcinogencity: | 0.01 |
| Eye Corrosion: | 0.989 | Eye Irritation: | 0.931 |
| Respiratory Toxicity: | 0.048 |
——————————————————————————————————————————
*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 | ||
| ENC000803 |  |
0.551 | D07ILQ |  |
0.415 | ||
| ENC000809 |  |
0.550 | D00AOJ |  |
0.414 | ||
| ENC001143 |  |
0.530 | D00FGR |  |
0.410 | ||
| ENC000626 |  |
0.529 | D0T9TJ |  |
0.402 | ||
| ENC000489 |  |
0.512 | D0Z5SM |  |
0.396 | ||
| ENC000488 |  |
0.512 | D05ATI |  |
0.364 | ||
| ENC001124 |  |
0.511 | D0O1PH |  |
0.363 | ||
| ENC003063 |  |
0.500 | D00MLW |  |
0.331 | ||
| ENC001180 |  |
0.495 | D0P1RL |  |
0.321 | ||
| ENC000666 |  |
0.494 | D05QNO |  |
0.315 | ||