NPs Basic Information
|
Name |
3,3,8-Trimethyldecane
|
| Molecular Formula | C13H28 | |
| IUPAC Name* |
3,3,8-trimethyldecane
|
|
| SMILES |
CCC(C)CCCCC(C)(C)CC
|
|
| InChI |
InChI=1S/C13H28/c1-6-12(3)10-8-9-11-13(4,5)7-2/h12H,6-11H2,1-5H3
|
|
| InChIKey |
IWDBBRKPCLWIKU-UHFFFAOYSA-N
|
|
| Synonyms |
3,3,8-TRIMETHYLDECANE; 62338-16-3; Decane, 3,3,8-trimethyl-; 3,3,8-Trimethyldecane #; DTXSID10977895
|
|
| CAS | 62338-16-3 | |
| PubChem CID | 44006 | |
| 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: | 184.36 | ALogp: | 6.5 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 13 | QED Weighted: | 0.467 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.438 | MDCK Permeability: | 0.00000834 |
| Pgp-inhibitor: | 0.09 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.819 |
| 30% Bioavailability (F30%): | 0.902 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.517 | Plasma Protein Binding (PPB): | 97.89% |
| Volume Distribution (VD): | 2.824 | Fu: | 2.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.467 | CYP1A2-substrate: | 0.836 |
| CYP2C19-inhibitor: | 0.571 | CYP2C19-substrate: | 0.91 |
| CYP2C9-inhibitor: | 0.375 | CYP2C9-substrate: | 0.943 |
| CYP2D6-inhibitor: | 0.079 | CYP2D6-substrate: | 0.318 |
| CYP3A4-inhibitor: | 0.308 | CYP3A4-substrate: | 0.172 |
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ADMET: Excretion
| Clearance (CL): | 5.616 | Half-life (T1/2): | 0.111 |
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ADMET: Toxicity
| hERG Blockers: | 0.065 | Human Hepatotoxicity (H-HT): | 0.017 |
| Drug-inuced Liver Injury (DILI): | 0.042 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.047 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.656 | Carcinogencity: | 0.055 |
| Eye Corrosion: | 0.992 | Eye Irritation: | 0.957 |
| Respiratory Toxicity: | 0.527 |
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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 | ||
| ENC000900 |  |
0.622 | D0D9NY |  |
0.260 | ||
| ENC001263 |  |
0.590 | D05PLH |  |
0.209 | ||
| ENC000554 |  |
0.564 | D0L7AS |  |
0.200 | ||
| ENC000561 |  |
0.553 | D0Y3KG |  |
0.200 | ||
| ENC001130 |  |
0.535 | D08QME |  |
0.200 | ||
| ENC000797 |  |
0.524 | D0QC3M |  |
0.198 | ||
| ENC001239 |  |
0.511 | D03LGY |  |
0.192 | ||
| ENC000769 |  |
0.500 | D02KBD |  |
0.190 | ||
| ENC001131 |  |
0.468 | D08SJZ |  |
0.188 | ||
| ENC001129 |  |
0.467 | D05QNO |  |
0.188 | ||