NPs Basic Information
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Name |
2,6,11-Trimethyldodecane
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| Molecular Formula | C15H32 | |
| IUPAC Name* |
2,6,11-trimethyldodecane
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|
| SMILES |
CC(C)CCCCC(C)CCCC(C)C
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|
| InChI |
InChI=1S/C15H32/c1-13(2)9-6-7-11-15(5)12-8-10-14(3)4/h13-15H,6-12H2,1-5H3
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| InChIKey |
FONXOARHSFUBAN-UHFFFAOYSA-N
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|
| Synonyms |
2,6,11-TRIMETHYLDODECANE; 31295-56-4; Dodecane, 2,6,11-trimethyl-; DTXSID60865591; CHEBI:132283; 4-Methyl-2-pyrimidinecarboxylicacid; 2,6,11-TETRAMETHYLDODECANE; LMFA11000682; FT-0729382
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|
| CAS | 31295-56-4 | |
| PubChem CID | 35768 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 212.41 | ALogp: | 7.5 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 15 | QED Weighted: | 0.423 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.382 | MDCK Permeability: | 0.00001030 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.283 |
| 30% Bioavailability (F30%): | 0.911 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.396 | Plasma Protein Binding (PPB): | 97.84% |
| Volume Distribution (VD): | 2.711 | Fu: | 2.42% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.321 | CYP1A2-substrate: | 0.204 |
| CYP2C19-inhibitor: | 0.44 | CYP2C19-substrate: | 0.765 |
| CYP2C9-inhibitor: | 0.479 | CYP2C9-substrate: | 0.958 |
| CYP2D6-inhibitor: | 0.032 | CYP2D6-substrate: | 0.032 |
| CYP3A4-inhibitor: | 0.122 | CYP3A4-substrate: | 0.138 |
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ADMET: Excretion
| Clearance (CL): | 6.736 | Half-life (T1/2): | 0.071 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.021 |
| Drug-inuced Liver Injury (DILI): | 0.253 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.856 | Carcinogencity: | 0.045 |
| Eye Corrosion: | 0.99 | Eye Irritation: | 0.974 |
| Respiratory Toxicity: | 0.186 |
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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:
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