Phytochemical Database for Neurological Disease

Phytochemical Name : Thujone

Pubchem CID : 10931629

Molecular formula: C10H16O

Molecular weight : 152.230

Canonical SMILES : CC1C2CC2(CC1=O)C(C)C

Synonymes : alpha,beta-Thujone|76231-76-0|THUJONE|DTXSID3040774|(1S,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one|(1S,5R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one|86HK1QRJ4K|alpha, beta-Thujone|alpha , beta -Thujone|UNII-86HK1QRJ4K|CHEMBL3277899|HSDB 8144|DTXCID601474050|Tox21_301840|AKOS015914170|NCGC00255622-01|CAS-76231-76-0|(-)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C10H16O

Molecular weight (g/mol) : 152.230

Num. heavy atoms : 11

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.900

Num. rotatable bonds : 1

Num. H-bond acceptors : 1

Num. H-bond donors : 0

Molar Refractivity : 45.900

Plasma TPSA : 17.070

Lipophilicity

Log P_o/w (iLOGP) : 2.270

Log P_o/w (XLOGP3) : 2.270

Log P_o/w (WLOGP) : 2.260

Log P_o/w (MLOGP) : 2.300

Log P_o/w (SILICOS-IT) : 2.630

Consensus Log P_o/w : 2.350

Water Solubility

Log S (ESOL) : -2.150

Solubility : 1.08E+00 mg/ml; 7.11E-03 mol/l

Class : Soluble

Log S (Ali) : -2.270

Solubility : 8.27E-01 mg/ml; 5.43E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.150

Solubility : 1.08E+00 mg/ml; 7.10E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 98.105

BBB permeant : 0.710

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) : -1.818

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Monoterpenoids

Parent Level 1 : Bicyclic monoterpenoids