NPs Basic Information
|
Name |
2,3,5-Trimethyldecane
|
| Molecular Formula | C13H28 | |
| IUPAC Name* |
2,3,5-trimethyldecane
|
|
| SMILES |
CCCCCC(C)CC(C)C(C)C
|
|
| InChI |
InChI=1S/C13H28/c1-6-7-8-9-12(4)10-13(5)11(2)3/h11-13H,6-10H2,1-5H3
|
|
| InChIKey |
AQDNBRMRIRTYIA-UHFFFAOYSA-N
|
|
| Synonyms |
2,3,5-Trimethyldecane; 62238-11-3; Decane, 2,3,5-trimethyl-; 2,3,5-Trimethyl-decane; 2,3,5-Trimethyldecane #; DTXSID0058647; LMFA11000675
|
|
| CAS | 62238-11-3 | |
| PubChem CID | 522039 | |
| 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: | 6.4 |
| 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: | 0.473 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.358 | MDCK Permeability: | 0.00000996 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.779 |
| 30% Bioavailability (F30%): | 0.938 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.578 | Plasma Protein Binding (PPB): | 97.69% |
| Volume Distribution (VD): | 2.689 | Fu: | 2.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.642 | CYP1A2-substrate: | 0.752 |
| CYP2C19-inhibitor: | 0.423 | CYP2C19-substrate: | 0.908 |
| CYP2C9-inhibitor: | 0.487 | CYP2C9-substrate: | 0.714 |
| CYP2D6-inhibitor: | 0.026 | CYP2D6-substrate: | 0.065 |
| CYP3A4-inhibitor: | 0.349 | CYP3A4-substrate: | 0.312 |
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ADMET: Excretion
| Clearance (CL): | 9.492 | Half-life (T1/2): | 0.116 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.017 |
| Drug-inuced Liver Injury (DILI): | 0.235 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.015 |
| Skin Sensitization: | 0.496 | Carcinogencity: | 0.042 |
| Eye Corrosion: | 0.988 | Eye Irritation: | 0.987 |
| Respiratory Toxicity: | 0.102 |
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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 | ||
| ENC001144 |  |
0.650 | D01QLH |  |
0.244 | ||
| ENC001207 |  |
0.619 | D0ZI4H |  |
0.228 | ||
| ENC000583 |  |
0.605 | D0N3NO |  |
0.227 | ||
| ENC001131 |  |
0.568 | D00FSV |  |
0.214 | ||
| ENC001156 |  |
0.565 | D0T9TJ |  |
0.211 | ||
| ENC001241 |  |
0.532 | D0Y3KG |  |
0.200 | ||
| ENC001174 |  |
0.500 | D0X4FM |  |
0.198 | ||
| ENC000769 |  |
0.500 | D0B2OT |  |
0.196 | ||
| ENC001132 |  |
0.500 | D0K3ZR |  |
0.195 | ||
| ENC000581 |  |
0.500 | D00WUF |  |
0.192 | ||