Phytochemical Database for Neurological Disease

Phytochemical Name : Holaphylline

Pubchem CID : 9973861

Molecular formula: C22H35NO

Molecular weight : 329.500

Canonical SMILES : CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)NC)C)C

Synonymes : Holaphylline|J3.510.071G

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C22H35NO

Molecular weight (g/mol) : 329.500

Num. heavy atoms : 24

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.860

Num. rotatable bonds : 2

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 101.420

Plasma TPSA : 29.100

Lipophilicity

Log P_o/w (iLOGP) : 3.570

Log P_o/w (XLOGP3) : 4.470

Log P_o/w (WLOGP) : 4.740

Log P_o/w (MLOGP) : 4.260

Log P_o/w (SILICOS-IT) : 4.120

Consensus Log P_o/w : 4.230

Water Solubility

Log S (ESOL) : -4.570

Solubility : 8.93E-03 mg/ml; 2.71E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.800

Solubility : 5.21E-03 mg/ml; 1.58E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.690

Solubility : 6.67E-03 mg/ml; 2.02E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.142

BBB permeant : 0.639

P-gp substrate : No

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) : -2.661

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Steroids and steroid derivatives

Subclass : Pregnane steroids

Parent Level 1 : Pregnane steroids