Phytochemical Database for Neurological Disease

Phytochemical Name : Eucommiol

Pubchem CID : 154373

Molecular formula: C9H16O4

Molecular weight : 188.220

Canonical SMILES : C1C(C(C(=C1CO)CO)CCO)O

Synonymes : Eucommiol|55930-44-4|(1R,2R)-2-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-3-en-1-ol|1-Cyclopentene-1,2-dimethanol, 4-hydroxy-3-(2-hydroxyethyl)-, (3R,4R)-|SCHEMBL422795|DTXSID80204529|CHEBI:133889|HY-N7944|AKOS040763755|CS-0138856|C17878

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C9H16O4

Molecular weight (g/mol) : 188.220

Num. heavy atoms : 13

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.780

Num. rotatable bonds : 4

Num. H-bond acceptors : 4

Num. H-bond donors : 4

Molar Refractivity : 47.440

Plasma TPSA : 80.920

Lipophilicity

Log P_o/w (iLOGP) : 1.330

Log P_o/w (XLOGP3) : -2.440

Log P_o/w (WLOGP) : -0.970

Log P_o/w (MLOGP) : -0.660

Log P_o/w (SILICOS-IT) : 0.230

Consensus Log P_o/w : -0.500

Water Solubility

Log S (ESOL) : 0.790

Solubility : 1.17E+03 mg/ml; 6.23E+00 mol/l

Class : Highly soluble

Log S (Ali) : 1.280

Solubility : 3.60E+03 mg/ml; 1.91E+01 mol/l

Class : Highly soluble

Log S (SILICOS-IT) : -0.100

Solubility : 1.50E+02 mg/ml; 7.96E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 41.700

BBB permeant : -0.659

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) : -3.705

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Monoterpenoids

Parent Level 1 : Iridoids and derivatives