Phytochemical Database for Neurological Disease

Phytochemical Name : Miltipolone

Pubchem CID : 10086184

Molecular formula: C19H24O3

Molecular weight : 300.400

Canonical SMILES : CC1=C(C(=O)C=C2C(=C1)C3CC4C2(CCCC4(C)C)CO3)O

Synonymes : Miltipolone|131086-61-8|(1R,9S,11S)-5-hydroxy-6,12,12-trimethyl-17-oxatetracyclo[7.6.2.01,11.02,8]heptadeca-2,5,7-trien-4-one|SCHEMBL6361463|CHEMBL1761193|AKOS040736016

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H24O3

Molecular weight (g/mol) : 300.400

Num. heavy atoms : 22

Num. arom. heavy atoms : 7

Fraction Csp3 : 0.630

Num. rotatable bonds : 0

Num. H-bond acceptors : 3

Num. H-bond donors : 1

Molar Refractivity : 87.260

Plasma TPSA : 46.530

Lipophilicity

Log P_o/w (iLOGP) : 3.150

Log P_o/w (XLOGP3) : 2.780

Log P_o/w (WLOGP) : 3.280

Log P_o/w (MLOGP) : 2.750

Log P_o/w (SILICOS-IT) : 4.330

Consensus Log P_o/w : 3.260

Water Solubility

Log S (ESOL) : -3.690

Solubility : 6.14E-02 mg/ml; 2.05E-04 mol/l

Class : Soluble

Log S (Ali) : -3.410

Solubility : 1.16E-01 mg/ml; 3.86E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -5.040

Solubility : 2.71E-03 mg/ml; 9.04E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.359

BBB permeant : 0.125

P-gp substrate : Yes

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) : -3.156

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