Phytochemical Database for Neurological Disease

Phytochemical Name : 5-Hydroxymethyl-2-furoic acid, monoTMS

Pubchem CID : 6430475

Molecular formula: C9H14O4Si

Molecular weight : 214.290

Canonical SMILES : C[Si](C)(C)OC(=O)C1=CC=C(O1)CO

Synonymes : 5-Hydroxymethyl-2-furoic acid, monoTMS

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C9H14O4Si

Molecular weight (g/mol) : 214.290

Num. heavy atoms : 14

Num. arom. heavy atoms : 5

Fraction Csp3 : 0.440

Num. rotatable bonds : 4

Num. H-bond acceptors : 4

Num. H-bond donors : 1

Molar Refractivity : 53.600

Plasma TPSA : 59.670

Lipophilicity

Log P_o/w (iLOGP) : 2.480

Log P_o/w (XLOGP3) : 1.750

Log P_o/w (WLOGP) : 1.610

Log P_o/w (MLOGP) : 0.170

Log P_o/w (SILICOS-IT) : 0.210

Consensus Log P_o/w : 1.250

Water Solubility

Log S (ESOL) : -2.270

Solubility : 1.15E+00 mg/ml; 5.35E-03 mol/l

Class : Soluble

Log S (Ali) : -2.620

Solubility : 5.14E-01 mg/ml; 2.40E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.400

Solubility : 8.47E-01 mg/ml; 3.95E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.670

BBB permeant : -0.097

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -3.218

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Furans

Subclass : Furoic acid and derivatives

Parent Level 1 : Furoic acid and derivatives