Phytochemical Database for Neurological Disease

Phytochemical Name : Dambonitol

Pubchem CID : 21627888

Molecular formula: C8H16O6

Molecular weight : 208.210

Canonical SMILES : COC1C(C(C(C(C1O)OC)O)O)O

Synonymes : Dambonitol|523-94-4|Dambonite|SCHEMBL4087933|SCHEMBL12858900|CHEBI:173588|DTXSID601318426|(1R,3S,4R,6S)-4,6-dimethoxycyclohexane-1,2,3,5-tetrol

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C8H16O6

Molecular weight (g/mol) : 208.210

Num. heavy atoms : 14

Num. arom. heavy atoms : 24

Fraction Csp3 : 0.220

Num. rotatable bonds : 2

Num. H-bond acceptors : 6

Num. H-bond donors : 4

Molar Refractivity : 208.100

Plasma TPSA : 450.250

Lipophilicity

Log P_o/w (iLOGP) : -0.340

Log P_o/w (XLOGP3) : -0.590

Log P_o/w (WLOGP) : -1.100

Log P_o/w (MLOGP) : -3.450

Log P_o/w (SILICOS-IT) : -3.010

Consensus Log P_o/w : -1.700

Water Solubility

Log S (ESOL) : -5.440

Solubility : 3.48E-03 mg/ml; 3.65E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -8.390

Solubility : 3.84E-06 mg/ml; 4.03E-09 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -1.390

Solubility : 3.85E+01 mg/ml; 4.05E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 47.559

BBB permeant : -0.852

P-gp substrate : Yes

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) : -2.949

Druglikeness

Bioavailability Score : 0.170

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Alcohols and polyols

Parent Level 1 : Secondary alcohols