Phytochemical Database for Neurological Disease

Phytochemical Name : 4-Methylenemiltirone

Pubchem CID : 14609851

Molecular formula: C18H18O2

Molecular weight : 266.300

Canonical SMILES : CC(C)C1=CC2=C(C3=C(C=C2)C(=C)CCC3)C(=O)C1=O

Synonymes : 4-Methylenemiltirone

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H18O2

Molecular weight (g/mol) : 266.300

Num. heavy atoms : 20

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.330

Num. rotatable bonds : 1

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 81.790

Plasma TPSA : 34.140

Lipophilicity

Log P_o/w (iLOGP) : 2.690

Log P_o/w (XLOGP3) : 3.860

Log P_o/w (WLOGP) : 3.730

Log P_o/w (MLOGP) : 2.930

Log P_o/w (SILICOS-IT) : 5.050

Consensus Log P_o/w : 3.650

Water Solubility

Log S (ESOL) : -4.080

Solubility : 2.22E-02 mg/ml; 8.34E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.270

Solubility : 1.42E-02 mg/ml; 5.33E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.360

Solubility : 1.18E-03 mg/ml; 4.42E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.635

BBB permeant : 0.285

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.201

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Diterpenoids

Parent Level 1 : Tanshinones, isotanshinones, and derivatives