Phytochemical Database for Neurological Disease

Phytochemical Name : Kessyl glycol

Pubchem CID : 12304811

Molecular formula: C15H26O3

Molecular weight : 254.360

Canonical SMILES : CC1CC(C2C1CC3C(CC2(OC3(C)C)C)O)O

Synonymes : Kessyl glycol|1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane-3,12-diol|Kessoglycol|6894-57-1|3beta,6alpha-Dihydroxykessane|CHEBI:173799

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H26O3

Molecular weight (g/mol) : 254.360

Num. heavy atoms : 18

Num. arom. heavy atoms : 0

Fraction Csp3 : 1.000

Num. rotatable bonds : 0

Num. H-bond acceptors : 3

Num. H-bond donors : 2

Molar Refractivity : 71.360

Plasma TPSA : 49.690

Lipophilicity

Log P_o/w (iLOGP) : 2.650

Log P_o/w (XLOGP3) : 1.670

Log P_o/w (WLOGP) : 1.960

Log P_o/w (MLOGP) : 2.000

Log P_o/w (SILICOS-IT) : 1.720

Consensus Log P_o/w : 2.000

Water Solubility

Log S (ESOL) : -2.470

Solubility : 8.64E-01 mg/ml; 3.39E-03 mol/l

Class : Soluble

Log S (Ali) : -2.330

Solubility : 1.20E+00 mg/ml; 4.70E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -1.670

Solubility : 5.49E+00 mg/ml; 2.16E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.537

BBB permeant : 0.349

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) : -4.006

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Oxepanes

Parent Level 1 : Oxepanes