Phytochemical Database for Neurological Disease

Phytochemical Name : (Cyclohexyl)dimethylmethoxysilane

Pubchem CID : 13124049

Molecular formula: C9H20OSi

Molecular weight : 172.340

Canonical SMILES : CO[Si](C)(C)C1CCCCC1

Synonymes : (Cyclohexyl)dimethylmethoxysilane|54731-56-5|cyclohexyl(methoxy)dimethylsilane|cyclohexyl-methoxy-dimethylsilane|SCHEMBL1315979|dimethyl(cyclohexyl)methoxysilane|MFCD30534012|AKOS030228101|AS-61223

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C9H20OSi

Molecular weight (g/mol) : 172.340

Num. heavy atoms : 11

Num. arom. heavy atoms : 0

Fraction Csp3 : 1.000

Num. rotatable bonds : 2

Num. H-bond acceptors : 1

Num. H-bond donors : 0

Molar Refractivity : 52.220

Plasma TPSA : 9.230

Lipophilicity

Log P_o/w (iLOGP) : 2.950

Log P_o/w (XLOGP3) : 3.510

Log P_o/w (WLOGP) : 3.170

Log P_o/w (MLOGP) : 2.150

Log P_o/w (SILICOS-IT) : 1.120

Consensus Log P_o/w : 2.580

Water Solubility

Log S (ESOL) : -2.990

Solubility : 1.77E-01 mg/ml; 1.03E-03 mol/l

Class : Soluble

Log S (Ali) : -3.390

Solubility : 7.06E-02 mg/ml; 4.10E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.320

Solubility : 8.29E-01 mg/ml; 4.81E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.176

BBB permeant : 0.671

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) : -1.436

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organometallic compounds

Class : Organometalloid compounds

Subclass : Organosilicon compounds

Parent Level 1 : Organoheterosilanes