Phytochemical Database for Neurological Disease

Phytochemical Name : Gnaphalin

Pubchem CID : 44584264

Molecular formula: C20H24O6

Molecular weight : 360.400

Canonical SMILES : CC1CC(=O)C2(C(C13CC(OC3=O)C4=COC=C4)CCCC25CO5)CO

Synonymes : CHEMBL465001|GNAPHALIN|Gnaphalin[terpene]|BDBM50269629

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H24O6

Molecular weight (g/mol) : 360.400

Num. heavy atoms : 26

Num. arom. heavy atoms : 5

Fraction Csp3 : 0.700

Num. rotatable bonds : 2

Num. H-bond acceptors : 6

Num. H-bond donors : 1

Molar Refractivity : 90.570

Plasma TPSA : 89.270

Lipophilicity

Log P_o/w (iLOGP) : 1.980

Log P_o/w (XLOGP3) : 1.400

Log P_o/w (WLOGP) : 2.090

Log P_o/w (MLOGP) : 1.030

Log P_o/w (SILICOS-IT) : 3.230

Consensus Log P_o/w : 1.940

Water Solubility

Log S (ESOL) : -2.970

Solubility : 3.89E-01 mg/ml; 1.08E-03 mol/l

Class : Soluble

Log S (Ali) : -2.880

Solubility : 4.77E-01 mg/ml; 1.32E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.190

Solubility : 2.32E-02 mg/ml; 6.43E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 98.380

BBB permeant : -0.361

P-gp substrate : Yes

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) : -3.261

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Terpene lactones

Parent Level 1 : Diterpene lactones