NPs Basic Information
|
Name |
2,3,4-Trimethylhexane
|
| Molecular Formula | C9H20 | |
| IUPAC Name* |
2,3,4-trimethylhexane
|
|
| SMILES |
CCC(C)C(C)C(C)C
|
|
| InChI |
InChI=1S/C9H20/c1-6-8(4)9(5)7(2)3/h7-9H,6H2,1-5H3
|
|
| InChIKey |
RUTNOQHQISEBGT-UHFFFAOYSA-N
|
|
| Synonyms |
2,3,4-TRIMETHYLHEXANE; 921-47-1; Hexane, 2,3,4-trimethyl-; 2,3,4-trimethyl-hexane; EINECS 213-066-2; DTXSID50870795; AKOS006242755; FT-0763841; Q5651190
|
|
| CAS | 921-47-1 | |
| PubChem CID | 13533 | |
| 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: | 128.25 | ALogp: | 4.2 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 9 | QED Weighted: | 0.537 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.25 | MDCK Permeability: | 0.00001370 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.863 |
| 30% Bioavailability (F30%): | 0.891 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.844 | Plasma Protein Binding (PPB): | 94.17% |
| Volume Distribution (VD): | 1.977 | Fu: | 4.98% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.765 | CYP1A2-substrate: | 0.74 |
| CYP2C19-inhibitor: | 0.102 | CYP2C19-substrate: | 0.947 |
| CYP2C9-inhibitor: | 0.494 | CYP2C9-substrate: | 0.187 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.137 |
| CYP3A4-inhibitor: | 0.187 | CYP3A4-substrate: | 0.536 |
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ADMET: Excretion
| Clearance (CL): | 12.808 | Half-life (T1/2): | 0.262 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.026 |
| Drug-inuced Liver Injury (DILI): | 0.109 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.05 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.044 | Carcinogencity: | 0.056 |
| Eye Corrosion: | 0.96 | Eye Irritation: | 0.993 |
| Respiratory Toxicity: | 0.06 |
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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 | ||
| ENC001171 |  |
0.576 | D0B2OT |  |
0.256 | ||
| ENC000470 |  |
0.517 | D0ZK8H |  |
0.235 | ||
| ENC001213 |  |
0.405 | D0A3HB |  |
0.217 | ||
| ENC001158 |  |
0.400 | D0K4MH |  |
0.204 | ||
| ENC002241 |  |
0.389 | D0U3IG |  |
0.200 | ||
| ENC000771 |  |
0.375 | D08HUC |  |
0.196 | ||
| ENC001246 |  |
0.359 | D04MWJ |  |
0.195 | ||
| ENC000503 |  |
0.333 | D0P7VJ |  |
0.177 | ||
| ENC001207 |  |
0.333 | D02EZM |  |
0.175 | ||
| ENC000903 |  |
0.333 | D0BZ7W |  |
0.173 | ||