Phytochemical Database for Neurological Disease

Phytochemical Name : Trimethylphosphine oxide

Pubchem CID : 69609

Molecular formula: C3H9OP

Molecular weight : 92.080

Canonical SMILES : CP(=O)(C)C

Synonymes : Trimethylphosphine oxide|676-96-0|dimethylphosphorylmethane|trimethylphosphineoxide|Phosphine oxide, trimethyl-|(CH3)3PO|(DIMETHYLPHOSPHORYL)METHANE|4M39GK79DV|EINECS 211-633-9|Trimethylphosphine oxide, 98%|Me3PO|Trimethyloxylatophosphonium|C3H9OP|UNII-4M39GK79DV|DTXSID90217923|MFCD00013910|AKOS024438025|AS-58331|CS-0107712|FT-0694049|F20530

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C3H9OP

Molecular weight (g/mol) : 92.080

Num. heavy atoms : 5

Num. arom. heavy atoms : 0

Fraction Csp3 : 1.000

Num. rotatable bonds : 0

Num. H-bond acceptors : 1

Num. H-bond donors : 0

Molar Refractivity : 25.200

Plasma TPSA : 26.880

Lipophilicity

Log P_o/w (iLOGP) : 1.120

Log P_o/w (XLOGP3) : -0.620

Log P_o/w (WLOGP) : 1.240

Log P_o/w (MLOGP) : 0.150

Log P_o/w (SILICOS-IT) : 0.030

Consensus Log P_o/w : 0.380

Water Solubility

Log S (ESOL) : -0.020

Solubility : 8.79E+01 mg/ml; 9.54E-01 mol/l

Class : Very soluble

Log S (Ali) : 0.530

Solubility : 3.10E+02 mg/ml; 3.37E+00 mol/l

Class : Highly soluble

Log S (SILICOS-IT) : -0.970

Solubility : 9.96E+00 mg/ml; 1.08E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000

BBB permeant : -0.021

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) : -2.641

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organophosphorus compounds

Class : Organic phosphines and derivatives

Subclass : Organophosphine oxides

Parent Level 1 : Organophosphine oxides