Phytochemical Database for Neurological Disease

Phytochemical Name : 1,1-Dimethoxy-2-methylpropane

Pubchem CID : 15619

Molecular formula: C6H14O2

Molecular weight : 118.170

Canonical SMILES : CC(C)C(OC)OC

Synonymes : 1,1-DIMETHOXY-2-METHYLPROPANE|41632-89-7|Propane, 1,1-dimethoxy-2-methyl-|Isobutylaldehyde dimethyl acetal|Isobutyraldehyde dimethylacetal|SCHEMBL133571|DTXSID30194446|Propane, 2-methyl, 1,1-dimethoxy|AS-78288|D93459|EN300-312358

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C6H14O2

Molecular weight (g/mol) : 118.170

Num. heavy atoms : 8

Num. arom. heavy atoms : 0

Fraction Csp3 : 1.000

Num. rotatable bonds : 3

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 33.130

Plasma TPSA : 18.460

Lipophilicity

Log P_o/w (iLOGP) : 2.130

Log P_o/w (XLOGP3) : 1.430

Log P_o/w (WLOGP) : 1.260

Log P_o/w (MLOGP) : 1.010

Log P_o/w (SILICOS-IT) : 0.730

Consensus Log P_o/w : 1.310

Water Solubility

Log S (ESOL) : -1.280

Solubility : 6.27E+00 mg/ml; 5.30E-02 mol/l

Class : Very soluble

Log S (Ali) : -1.420

Solubility : 4.46E+00 mg/ml; 3.78E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -0.950

Solubility : 1.31E+01 mg/ml; 1.11E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000

BBB permeant : 0.153

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.360

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Ethers

Parent Level 1 : Acetals