Phytochemical Database for Neurological Disease

Phytochemical Name : Isopreleoheterin

Pubchem CID : 102187097

Molecular formula: C20H30O4

Molecular weight : 334.400

Canonical SMILES : CC1C(=O)C(C2C(CCCC2(C13CCC4(O3)COC=C4)C)(C)C)O

Synonymes : Isopreleoheterin

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H30O4

Molecular weight (g/mol) : 334.400

Num. heavy atoms : 24

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.850

Num. rotatable bonds : 0

Num. H-bond acceptors : 4

Num. H-bond donors : 1

Molar Refractivity : 92.410

Plasma TPSA : 55.760

Lipophilicity

Log P_o/w (iLOGP) : 2.650

Log P_o/w (XLOGP3) : 3.210

Log P_o/w (WLOGP) : 3.230

Log P_o/w (MLOGP) : 2.090

Log P_o/w (SILICOS-IT) : 3.120

Consensus Log P_o/w : 2.860

Water Solubility

Log S (ESOL) : -3.940

Solubility : 3.88E-02 mg/ml; 1.16E-04 mol/l

Class : Soluble

Log S (Ali) : -4.050

Solubility : 2.96E-02 mg/ml; 8.85E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.420

Solubility : 1.26E-01 mg/ml; 3.76E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.718

BBB permeant : -0.371

P-gp substrate : Yes

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) : -4.069

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Parent Level 1 :