PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Jioglutin D
PCNDIDJ0007
Pubchem CID : 14486934
Molecular formula: C11H18O6

Molecular weight : 246.260

Canonical SMILES : COC1CC2C(C(O1)OC)C3(C(C2O)O3)CO

Synonymes : Jioglutin D

Structure
3D structure 2D structure
14486934
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C11H18O6
Molecular weight (g/mol) : 246.260
Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.000
Num. rotatable bonds : 3
Num. H-bond acceptors : 6
Num. H-bond donors : 2
Molar Refractivity : 55.350
Plasma TPSA : 80.680

Lipophilicity

Log Po/w (iLOGP) : 2.090
Log Po/w (XLOGP3) : -1.200
Log Po/w (WLOGP) : -0.910
Log Po/w (MLOGP) : -0.750
Log Po/w (SILICOS-IT) : -0.260
Consensus Log Po/w : -0.210

Water Solubility

Log S (ESOL) : -0.410
Solubility : 9.52E+01 mg/ml; 3.87E-01 mol/l
Class : Very soluble
Log S (Ali) : 0.000
Solubility : 2.46E+02 mg/ml; 9.99E-01 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.310
Solubility : 4.98E+02 mg/ml; 2.02E+00 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 77.608
BBB permeant : -0.294
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) : -3.034

Druglikeness

Lipinski : 0
Ghose : 1
Veber : 0
Egan : 0
Muegge : 0
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organoheterocyclic compounds
Class : Oxanes
Subclass :
Parent Level 1 : Oxanes