NPs Basic Information
|
Name |
4,6-Dimethyldecane
|
| Molecular Formula | C12H26 | |
| IUPAC Name* |
4,6-dimethyldecane
|
|
| SMILES |
CCCCC(C)CC(C)CCC
|
|
| InChI |
InChI=1S/C12H26/c1-5-7-9-12(4)10-11(3)8-6-2/h11-12H,5-10H2,1-4H3
|
|
| InChIKey |
TVGNRLXIJXKVGD-UHFFFAOYSA-N
|
|
| Synonyms |
4,6-Dimethyldecane; Decane, 4,6-dimethyl-; Decane, 4,6-dimethyl; 17312-49-1; starbld0045168; DTXSID30938322
|
|
| CAS | 17312-49-1 | |
| PubChem CID | 528477 | |
| 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: | 170.33 | ALogp: | 6.1 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 12 | QED Weighted: | 0.499 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.346 | MDCK Permeability: | 0.00001280 |
| Pgp-inhibitor: | 0.019 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.52 |
| 30% Bioavailability (F30%): | 0.918 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.643 | Plasma Protein Binding (PPB): | 97.39% |
| Volume Distribution (VD): | 2.966 | Fu: | 2.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.916 | CYP1A2-substrate: | 0.465 |
| CYP2C19-inhibitor: | 0.538 | CYP2C19-substrate: | 0.854 |
| CYP2C9-inhibitor: | 0.561 | CYP2C9-substrate: | 0.891 |
| CYP2D6-inhibitor: | 0.064 | CYP2D6-substrate: | 0.076 |
| CYP3A4-inhibitor: | 0.141 | CYP3A4-substrate: | 0.138 |
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ADMET: Excretion
| Clearance (CL): | 8.953 | Half-life (T1/2): | 0.158 |
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ADMET: Toxicity
| hERG Blockers: | 0.04 | Human Hepatotoxicity (H-HT): | 0.017 |
| Drug-inuced Liver Injury (DILI): | 0.102 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.023 |
| Skin Sensitization: | 0.845 | Carcinogencity: | 0.05 |
| Eye Corrosion: | 0.991 | Eye Irritation: | 0.976 |
| Respiratory Toxicity: | 0.254 |
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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 | ||
| ENC001132 |  |
0.811 | D0Y3KG |  |
0.318 | ||
| ENC001241 |  |
0.795 | D03LGY |  |
0.288 | ||
| ENC001128 |  |
0.718 | D0ZI4H |  |
0.247 | ||
| ENC000506 |  |
0.697 | D0N3NO |  |
0.247 | ||
| ENC000582 |  |
0.641 | D0X4FM |  |
0.244 | ||
| ENC001129 |  |
0.641 | D07CNL |  |
0.222 | ||
| ENC000580 |  |
0.639 | D00MYT |  |
0.213 | ||
| ENC001131 |  |
0.634 | D0F0YZ |  |
0.213 | ||
| ENC001207 |  |
0.610 | D08QME |  |
0.207 | ||
| ENC001248 |  |
0.595 | D0T9TJ |  |
0.204 | ||