Phytochemical Database for Neurological Disease

Phytochemical Name : 4,17(20)-(cis)-Pregnadiene-3,16-dione

Pubchem CID : 139064727

Molecular formula: C42H56O4

Molecular weight : 624.900

Canonical SMILES : CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C.CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

Synonymes : 4,17(20)-(cis)-pregnadiene-3,16-dione

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C42H56O4

Molecular weight (g/mol) : 624.900

Num. heavy atoms : 46

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.710

Num. rotatable bonds : 0

Num. H-bond acceptors : 4

Num. H-bond donors : 0

Molar Refractivity : 187.070

Plasma TPSA : 68.280

Lipophilicity

Log P_o/w (iLOGP) : 5.370

Log P_o/w (XLOGP3) : 7.880

Log P_o/w (WLOGP) : 9.290

Log P_o/w (MLOGP) : 5.790

Log P_o/w (SILICOS-IT) : 4.740

Consensus Log P_o/w : 6.610

Water Solubility

Log S (ESOL) : -8.680

Solubility : 1.31E-06 mg/ml; 2.10E-09 mol/l

Class : Poorly soluble

Log S (Ali) : -9.160

Solubility : 4.30E-07 mg/ml; 6.88E-10 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -4.580

Solubility : 1.63E-02 mg/ml; 2.61E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000

BBB permeant : 0.192

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) : -2.689

Druglikeness

Bioavailability Score : 0.170

Phytochemical classification

Parent Level 1 :