NPs Basic Information
|
Name |
3,3-Dimethylhexane
|
| Molecular Formula | C8H18 | |
| IUPAC Name* |
3,3-dimethylhexane
|
|
| SMILES |
CCCC(C)(C)CC
|
|
| InChI |
InChI=1S/C8H18/c1-5-7-8(3,4)6-2/h5-7H2,1-4H3
|
|
| InChIKey |
KUMXLFIBWFCMOJ-UHFFFAOYSA-N
|
|
| Synonyms |
3,3-Dimethylhexane; 563-16-6; Hexane, 3,3-dimethyl-; 3,3-dimethyl-hexane; 5Y25PZR32U; NSC-74174; 3,3-DIMETHYL HEXANE; EINECS 209-243-9; NSC 74174; UNII-5Y25PZR32U; DTXSID2073194; CHEBI:132182; NSC74174; ZINC1699558; MFCD00048729; AKOS024420966; Hexane, 3,3-dimethyl- (8CI)(9CI); D1227; FT-0702056; T71064; Q2815977
|
|
| CAS | 563-16-6 | |
| PubChem CID | 11233 | |
| 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: | 114.23 | ALogp: | 4.1 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 8 | QED Weighted: | 0.52 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.298 | MDCK Permeability: | 0.00001740 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.552 |
| 30% Bioavailability (F30%): | 0.247 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.954 | Plasma Protein Binding (PPB): | 93.21% |
| Volume Distribution (VD): | 2.571 | Fu: | 13.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.64 | CYP1A2-substrate: | 0.925 |
| CYP2C19-inhibitor: | 0.483 | CYP2C19-substrate: | 0.932 |
| CYP2C9-inhibitor: | 0.192 | CYP2C9-substrate: | 0.928 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.858 |
| CYP3A4-inhibitor: | 0.05 | CYP3A4-substrate: | 0.196 |
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ADMET: Excretion
| Clearance (CL): | 7.35 | Half-life (T1/2): | 0.381 |
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ADMET: Toxicity
| hERG Blockers: | 0.056 | Human Hepatotoxicity (H-HT): | 0.023 |
| Drug-inuced Liver Injury (DILI): | 0.037 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.142 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.295 | Carcinogencity: | 0.117 |
| Eye Corrosion: | 0.991 | Eye Irritation: | 0.978 |
| Respiratory Toxicity: | 0.626 |
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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 |  |
0.643 | D05PLH |  |
0.241 | ||
| ENC001263 |  |
0.500 | D0Y4AW |  |
0.229 | ||
| ENC000561 |  |
0.500 | D0U3IG |  |
0.214 | ||
| ENC000629 |  |
0.459 | D0Y3KG |  |
0.211 | ||
| ENC000905 |  |
0.438 | D05VIX |  |
0.193 | ||
| ENC001239 |  |
0.350 | D0U8AT |  |
0.176 | ||
| ENC001242 |  |
0.341 | D02KBD |  |
0.173 | ||
| ENC001264 |  |
0.341 | D00MYT |  |
0.170 | ||
| ENC001245 |  |
0.302 | D0F0YZ |  |
0.170 | ||
| ENC000903 |  |
0.278 | D0X5SD |  |
0.170 | ||