NPs Basic Information
|
Name |
2,6,10-Trimethylpentadecane
|
| Molecular Formula | C18H38 | |
| IUPAC Name* |
2,6,10-trimethylpentadecane
|
|
| SMILES |
CCCCCC(C)CCCC(C)CCCC(C)C
|
|
| InChI |
InChI=1S/C18H38/c1-6-7-8-12-17(4)14-10-15-18(5)13-9-11-16(2)3/h16-18H,6-15H2,1-5H3
|
|
| InChIKey |
LBWPYRZGHYVSEL-UHFFFAOYSA-N
|
|
| Synonyms |
2,6,10-TRIMETHYLPENTADECANE; 3892-00-0; Norpristane; Pentadecane, 2,6,10-trimethyl-; 2,6,10-trimethyl-pentadecane; 8A641H3BNB; Nor-pristane; UNII-8A641H3BNB; 2,6,10-Trimethylpentadecane #; DTXSID90873301; CHEBI:183307; FT-0748510
|
|
| CAS | 3892-00-0 | |
| PubChem CID | 19775 | |
| 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: | 9.1 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 12 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 18 | QED Weighted: | 0.337 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.517 | MDCK Permeability: | 0.00000765 |
| Pgp-inhibitor: | 0.021 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.41 |
| 30% Bioavailability (F30%): | 0.944 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.318 | Plasma Protein Binding (PPB): | 98.30% |
| Volume Distribution (VD): | 2.989 | Fu: | 2.18% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.267 | CYP1A2-substrate: | 0.188 |
| CYP2C19-inhibitor: | 0.342 | CYP2C19-substrate: | 0.488 |
| CYP2C9-inhibitor: | 0.283 | CYP2C9-substrate: | 0.945 |
| CYP2D6-inhibitor: | 0.064 | CYP2D6-substrate: | 0.029 |
| CYP3A4-inhibitor: | 0.176 | CYP3A4-substrate: | 0.102 |
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ADMET: Excretion
| Clearance (CL): | 6.269 | Half-life (T1/2): | 0.038 |
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ADMET: Toxicity
| hERG Blockers: | 0.06 | Human Hepatotoxicity (H-HT): | 0.018 |
| Drug-inuced Liver Injury (DILI): | 0.22 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.016 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.94 | Carcinogencity: | 0.035 |
| Eye Corrosion: | 0.992 | Eye Irritation: | 0.942 |
| Respiratory Toxicity: | 0.209 |
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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 | ||
| ENC000766 |  |
0.900 | D00FSV |  |
0.443 | ||
| ENC000537 |  |
0.804 | D0T9TJ |  |
0.256 | ||
| ENC000627 |  |
0.767 | D05ATI |  |
0.247 | ||
| ENC000441 |  |
0.746 | D0D9NY |  |
0.244 | ||
| ENC000536 |  |
0.712 | D03LGY |  |
0.244 | ||
| ENC000902 |  |
0.704 | D05QNO |  |
0.244 | ||
| ENC001722 |  |
0.683 | D0X4FM |  |
0.240 | ||
| ENC000354 |  |
0.661 | D02MLW |  |
0.235 | ||
| ENC000622 |  |
0.648 | D0ZI4H |  |
0.231 | ||
| ENC001286 |  |
0.639 | D0I4DQ |  |
0.229 | ||