Phytochemical Database for Neurological Disease

Phytochemical Name : KadsulignanA

Pubchem CID : 14352824

Molecular formula: C23H28O7

Molecular weight : 416.500

Canonical SMILES : CC1CC2=CC(=O)C(=C(C23C4=C(C(=C(C=C4C(C1C)O3)OC)OC)OC)OC)OC

Synonymes : 122350-74-7|KadsulignanA|Kadsulignan A

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C23H28O7

Molecular weight (g/mol) : 416.500

Num. heavy atoms : 30

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.520

Num. rotatable bonds : 5

Num. H-bond acceptors : 7

Num. H-bond donors : 0

Molar Refractivity : 109.580

Plasma TPSA : 72.450

Lipophilicity

Log P_o/w (iLOGP) : 3.750

Log P_o/w (XLOGP3) : 2.570

Log P_o/w (WLOGP) : 3.240

Log P_o/w (MLOGP) : 0.750

Log P_o/w (SILICOS-IT) : 3.600

Consensus Log P_o/w : 2.780

Water Solubility

Log S (ESOL) : -3.860

Solubility : 5.76E-02 mg/ml; 1.38E-04 mol/l

Class : Soluble

Log S (Ali) : -3.740

Solubility : 7.59E-02 mg/ml; 1.82E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -5.130

Solubility : 3.05E-03 mg/ml; 7.33E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.483

BBB permeant : -0.815

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) : -3.147

Druglikeness

Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Isocoumarans

Parent Level 1 : Isocoumarans