Phytochemical Database for Neurological Disease

Phytochemical Name : (3R)-Claussequinone

Pubchem CID : 332771

Molecular formula: C16H14O5

Molecular weight : 286.280

Canonical SMILES : COC1=CC(=O)C(=CC1=O)C2CC3=C(C=C(C=C3)O)OC2

Synonymes : (3R)-Claussequinone|NSC331934|3R-Claussequinone|SCHEMBL571132|CHEMBL446542|DTXSID001345972|NSC-331934

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C16H14O5

Molecular weight (g/mol) : 286.280

Num. heavy atoms : 21

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.250

Num. rotatable bonds : 2

Num. H-bond acceptors : 5

Num. H-bond donors : 1

Molar Refractivity : 74.690

Plasma TPSA : 72.830

Lipophilicity

Log P_o/w (iLOGP) : 1.990

Log P_o/w (XLOGP3) : 1.620

Log P_o/w (WLOGP) : 1.550

Log P_o/w (MLOGP) : 0.420

Log P_o/w (SILICOS-IT) : 2.400

Consensus Log P_o/w : 1.600

Water Solubility

Log S (ESOL) : -2.710

Solubility : 5.52E-01 mg/ml; 1.93E-03 mol/l

Class : Soluble

Log S (Ali) : -2.760

Solubility : 4.96E-01 mg/ml; 1.73E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.230

Solubility : 1.68E-01 mg/ml; 5.86E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.201

BBB permeant : -0.240

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) : -3.262

Druglikeness

Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Isoflavonoids

Subclass : Isoflavanquinones

Parent Level 1 : Isoflavanquinones