NPs Basic Information
|
Name |
7,9-Dimethylhexadecane
|
| Molecular Formula | C18H38 | |
| IUPAC Name* |
7,9-dimethylhexadecane
|
|
| SMILES |
CCCCCCCC(C)CC(C)CCCCCC
|
|
| InChI |
InChI=1S/C18H38/c1-5-7-9-11-13-15-18(4)16-17(3)14-12-10-8-6-2/h17-18H,5-16H2,1-4H3
|
|
| InChIKey |
PKDYKLUCVOPIKK-UHFFFAOYSA-N
|
|
| Synonyms |
7,9-Dimethylhexadecane; 21164-95-4; HEXADECANE,7,9-DIMETHYL-; Hexadecane, 7,9-dimethyl-
|
|
| CAS | NA | |
| PubChem CID | 545945 | |
| 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: | 254.5 | ALogp: | 9.4 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 13 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 18 | QED Weighted: | 0.313 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.64 | MDCK Permeability: | 0.00000703 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.513 |
| 30% Bioavailability (F30%): | 0.986 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.24 | Plasma Protein Binding (PPB): | 98.65% |
| Volume Distribution (VD): | 3.554 | Fu: | 1.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.336 | CYP1A2-substrate: | 0.193 |
| CYP2C19-inhibitor: | 0.349 | CYP2C19-substrate: | 0.263 |
| CYP2C9-inhibitor: | 0.167 | CYP2C9-substrate: | 0.932 |
| CYP2D6-inhibitor: | 0.107 | CYP2D6-substrate: | 0.034 |
| CYP3A4-inhibitor: | 0.227 | CYP3A4-substrate: | 0.074 |
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ADMET: Excretion
| Clearance (CL): | 6.195 | Half-life (T1/2): | 0.049 |
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ADMET: Toxicity
| hERG Blockers: | 0.149 | Human Hepatotoxicity (H-HT): | 0.011 |
| Drug-inuced Liver Injury (DILI): | 0.199 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.029 |
| Skin Sensitization: | 0.95 | Carcinogencity: | 0.03 |
| Eye Corrosion: | 0.993 | Eye Irritation: | 0.935 |
| Respiratory Toxicity: | 0.226 |
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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 | ||
| ENC001241 |  |
0.692 | D0T9TJ |  |
0.383 | ||
| ENC000517 |  |
0.667 | D05ATI |  |
0.366 | ||
| ENC001132 |  |
0.635 | D0Z5SM |  |
0.351 | ||
| ENC000968 |  |
0.633 | D00MLW |  |
0.340 | ||
| ENC001156 |  |
0.630 | D07ILQ |  |
0.325 | ||
| ENC001143 |  |
0.625 | D05QNO |  |
0.324 | ||
| ENC001155 |  |
0.623 | D00FGR |  |
0.316 | ||
| ENC000850 |  |
0.618 | D0P1RL |  |
0.315 | ||
| ENC000626 |  |
0.618 | D0D9NY |  |
0.314 | ||
| ENC000813 |  |
0.607 | D0XN8C |  |
0.313 | ||