Phytochemical Database for Neurological Disease

Phytochemical Name : 2,5-Dimethyl-1,5-hexadiene-3,4-diol

Pubchem CID : 263169

Molecular formula: C8H14O2

Molecular weight : 142.200

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

Synonymes : 2,5-Dimethyl-1,5-hexadiene-3,4-diol|4723-10-8|NSC97521|1,4-diol, 2,5-dimethyl-|SCHEMBL7564616|DTXSID60294640|NSC-97521|1,5-Hexadiene-3,4-diol, 2,5-dimethyl-

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C8H14O2

Molecular weight (g/mol) : 142.200

Num. heavy atoms : 10

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.500

Num. rotatable bonds : 3

Num. H-bond acceptors : 2

Num. H-bond donors : 2

Molar Refractivity : 41.950

Plasma TPSA : 40.460

Lipophilicity

Log P_o/w (iLOGP) : 1.950

Log P_o/w (XLOGP3) : 1.460

Log P_o/w (WLOGP) : 0.860

Log P_o/w (MLOGP) : 1.040

Log P_o/w (SILICOS-IT) : 0.950

Consensus Log P_o/w : 1.250

Water Solubility

Log S (ESOL) : -1.440

Solubility : 5.12E+00 mg/ml; 3.60E-02 mol/l

Class : Very soluble

Log S (Ali) : -1.920

Solubility : 1.73E+00 mg/ml; 1.21E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -0.470

Solubility : 4.83E+01 mg/ml; 3.40E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 83.599

BBB permeant : -0.179

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) : -3.621

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Alcohols and polyols

Parent Level 1 : Polyols