NPs Basic Information
|
Name |
2,6,10,15-Tetramethylheptadecane
|
| Molecular Formula | C21H44 | |
| IUPAC Name* |
2,6,10,15-tetramethylheptadecane
|
|
| SMILES |
CCC(C)CCCCC(C)CCCC(C)CCCC(C)C
|
|
| InChI |
InChI=1S/C21H44/c1-7-19(4)13-8-9-14-20(5)16-11-17-21(6)15-10-12-18(2)3/h18-21H,7-17H2,1-6H3
|
|
| InChIKey |
ZZEQNXPBKOFTBG-UHFFFAOYSA-N
|
|
| Synonyms |
2,6,10,15-TETRAMETHYLHEPTADECANE; 54833-48-6; Heptadecane, 2,6,10,15-tetramethyl-; 2,6,10,15-tetramethyl-heptadecane; heptadecane, 2,6,10,15-tetramethyl; DTXSID6058635; CHEBI:84230; LMFA11000601; 2,6,10,15-Tetramethylheptadecane #; Q27157600
|
|
| CAS | 54833-48-6 | |
| PubChem CID | 41209 | |
| 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: | 296.6 | ALogp: | 10.4 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 14 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 21 | QED Weighted: | 0.276 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.613 | MDCK Permeability: | 0.00000592 |
| Pgp-inhibitor: | 0.019 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.224 |
| 30% Bioavailability (F30%): | 0.908 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.358 | Plasma Protein Binding (PPB): | 98.26% |
| Volume Distribution (VD): | 3.012 | Fu: | 1.85% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.163 | CYP1A2-substrate: | 0.176 |
| CYP2C19-inhibitor: | 0.252 | CYP2C19-substrate: | 0.409 |
| CYP2C9-inhibitor: | 0.222 | CYP2C9-substrate: | 0.935 |
| CYP2D6-inhibitor: | 0.024 | CYP2D6-substrate: | 0.02 |
| CYP3A4-inhibitor: | 0.17 | CYP3A4-substrate: | 0.105 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.403 | Half-life (T1/2): | 0.022 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.051 | Human Hepatotoxicity (H-HT): | 0.017 |
| Drug-inuced Liver Injury (DILI): | 0.202 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.013 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.948 | Carcinogencity: | 0.029 |
| Eye Corrosion: | 0.993 | Eye Irritation: | 0.927 |
| Respiratory Toxicity: | 0.125 |
——————————————————————————————————————————
*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 | ||
| ENC000441 |  |
0.914 | D00FSV |  |
0.423 | ||
| ENC000538 |  |
0.767 | D0D9NY |  |
0.237 | ||
| ENC000766 |  |
0.717 | D05QNO |  |
0.235 | ||
| ENC000536 |  |
0.702 | D0X4FM |  |
0.222 | ||
| ENC000537 |  |
0.667 | D0T9TJ |  |
0.220 | ||
| ENC000806 |  |
0.644 | D03LGY |  |
0.209 | ||
| ENC000622 |  |
0.617 | D0P1RL |  |
0.208 | ||
| ENC000902 |  |
0.613 | D0G2KD |  |
0.202 | ||
| ENC001722 |  |
0.606 | D05ATI |  |
0.195 | ||
| ENC000354 |  |
0.586 | D0ZI4H |  |
0.193 | ||