Phytochemical Database for Neurological Disease

Phytochemical Name : (5S)-5-hexyloxolan-2-one

Pubchem CID : 7057904

Molecular formula: C10H18O2

Molecular weight : 170.250

Canonical SMILES : CCCCCCC1CCC(=O)O1

Synonymes : (5S)-5-hexyloxolan-2-one|(S)-gamma-Decalactone|107797-27-3|(R)-.gamma.-decalactone|(5S)-5-hexyl-2-oxolanone|SCHEMBL9392299|A836936

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C10H18O2

Molecular weight (g/mol) : 170.250

Num. heavy atoms : 12

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.900

Num. rotatable bonds : 5

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 49.350

Plasma TPSA : 26.300

Lipophilicity

Log P_o/w (iLOGP) : 2.560

Log P_o/w (XLOGP3) : 2.720

Log P_o/w (WLOGP) : 2.660

Log P_o/w (MLOGP) : 2.190

Log P_o/w (SILICOS-IT) : 2.920

Consensus Log P_o/w : 2.610

Water Solubility

Log S (ESOL) : -2.280

Solubility : 8.95E-01 mg/ml; 5.26E-03 mol/l

Class : Soluble

Log S (Ali) : -2.930

Solubility : 2.02E-01 mg/ml; 1.19E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.790

Solubility : 2.74E-01 mg/ml; 1.61E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.170

BBB permeant : 0.595

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) : -1.937

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Lactones

Subclass : Gamma butyrolactones

Parent Level 1 : Gamma butyrolactones