Phytochemical Database for Neurological Disease

Phytochemical Name : Dithymoquinone

Pubchem CID : 398941

Molecular formula: C20H24O4

Molecular weight : 328.400

Canonical SMILES : CC(C)C1=CC(=O)C2(C(C1=O)C3(C2C(=O)C(=CC3=O)C(C)C)C)C

Synonymes : Dithymoquinone|Nigellone|39461-20-6|DTXSID701045771|NSC709309|NSC-709309|Q15633913|2,6-Diisopropyl-4a,8a-dimethylbiphenylene-1,4,5,8(4aH,4bH,8aH,8bH)-tetrone

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H24O4

Molecular weight (g/mol) : 328.400

Num. heavy atoms : 24

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.530

Num. rotatable bonds : 2

Num. H-bond acceptors : 4

Num. H-bond donors : 0

Molar Refractivity : 70.880

Plasma TPSA : 17.070

Lipophilicity

Log P_o/w (iLOGP) : 3.140

Log P_o/w (XLOGP3) : 4.010

Log P_o/w (WLOGP) : 4.070

Log P_o/w (MLOGP) : 3.370

Log P_o/w (SILICOS-IT) : 3.930

Consensus Log P_o/w : 3.700

Water Solubility

Log S (ESOL) : -3.460

Solubility : 7.64E-02 mg/ml; 3.50E-04 mol/l

Class : Soluble

Log S (Ali) : -4.070

Solubility : 1.85E-02 mg/ml; 8.49E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -2.900

Solubility : 2.77E-01 mg/ml; 1.27E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000

BBB permeant : -0.118

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -3.189

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Diterpenoids

Parent Level 1 : Ileabethane, pseudopterane or nor-sandresane diterpenoids