Phytochemical Database for Neurological Disease

Phytochemical Name : Normacusine B

Pubchem CID : 5318845

Molecular formula: C19H22N2O

Molecular weight : 294.400

Canonical SMILES : CC=C1CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)CO

Synonymes : Normacusine B|Vellosiminol|Tombozine|Sarpagan-17-ol|(19trans)-Sarpagan-17-ol #|Q15425759

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H22N2O

Molecular weight (g/mol) : 294.400

Num. heavy atoms : 22

Num. arom. heavy atoms : 9

Fraction Csp3 : 0.470

Num. rotatable bonds : 1

Num. H-bond acceptors : 2

Num. H-bond donors : 2

Molar Refractivity : 92.650

Plasma TPSA : 39.260

Lipophilicity

Log P_o/w (iLOGP) : 2.490

Log P_o/w (XLOGP3) : 2.090

Log P_o/w (WLOGP) : 2.320

Log P_o/w (MLOGP) : 2.630

Log P_o/w (SILICOS-IT) : 3.150

Consensus Log P_o/w : 2.540

Water Solubility

Log S (ESOL) : -3.220

Solubility : 1.78E-01 mg/ml; 6.04E-04 mol/l

Class : Soluble

Log S (Ali) : -2.540

Solubility : 8.40E-01 mg/ml; 2.85E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.150

Solubility : 2.10E-02 mg/ml; 7.13E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.260

BBB permeant : 0.241

P-gp substrate : Yes

Metabolism CYP2D6 substrate : Yes

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : Yes

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.941

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Alkaloids and derivatives

Class : Macroline alkaloids

Parent Level 1 : Macroline alkaloids