NPs Basic Information
|
Name |
2,9-Dimethyldecane
|
| Molecular Formula | C12H26 | |
| IUPAC Name* |
2,9-dimethyldecane
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|
| SMILES |
CC(C)CCCCCCC(C)C
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|
| InChI |
InChI=1S/C12H26/c1-11(2)9-7-5-6-8-10-12(3)4/h11-12H,5-10H2,1-4H3
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|
| InChIKey |
HWISDPDDDUZJAW-UHFFFAOYSA-N
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|
| Synonyms |
2,9-Dimethyldecane; Decane, 2,9-dimethyl-; 1002-17-1; DECANE,2,9-DIMETHYL-; DTXSID40333708; CHEBI:151058
|
|
| CAS | 1002-17-1 | |
| PubChem CID | 517733 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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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: | 0.467 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.303 | MDCK Permeability: | 0.00001180 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.28 |
| 30% Bioavailability (F30%): | 0.954 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.471 | Plasma Protein Binding (PPB): | 97.63% |
| Volume Distribution (VD): | 2.541 | Fu: | 2.47% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.559 | CYP1A2-substrate: | 0.276 |
| CYP2C19-inhibitor: | 0.561 | CYP2C19-substrate: | 0.777 |
| CYP2C9-inhibitor: | 0.516 | CYP2C9-substrate: | 0.959 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.041 |
| CYP3A4-inhibitor: | 0.091 | CYP3A4-substrate: | 0.147 |
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ADMET: Excretion
| Clearance (CL): | 6.629 | Half-life (T1/2): | 0.132 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.018 |
| Drug-inuced Liver Injury (DILI): | 0.235 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.032 |
| Skin Sensitization: | 0.674 | Carcinogencity: | 0.051 |
| Eye Corrosion: | 0.991 | Eye Irritation: | 0.983 |
| Respiratory Toxicity: | 0.247 |
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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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