Phytochemical Database for Neurological Disease

Phytochemical Name : 6-Acetonyldihydronitidine

Pubchem CID : 101664489

Molecular formula: C24H23NO5

Molecular weight : 405.400

Canonical SMILES : CC(=O)CC1=CC2=C(C3=CC4=C(C=C13)OCO4)N(CC5=CC(=C(C=C52)OC)OC)C

Synonymes : 6-Acetonyldihydronitidine

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C24H23NO5

Molecular weight (g/mol) : 405.400

Num. heavy atoms : 30

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.290

Num. rotatable bonds : 4

Num. H-bond acceptors : 6

Num. H-bond donors : 0

Molar Refractivity : 118.400

Plasma TPSA : 57.230

Lipophilicity

Log P_o/w (iLOGP) : 3.660

Log P_o/w (XLOGP3) : 3.870

Log P_o/w (WLOGP) : 3.800

Log P_o/w (MLOGP) : 2.440

Log P_o/w (SILICOS-IT) : 4.940

Consensus Log P_o/w : 3.740

Water Solubility

Log S (ESOL) : -4.920

Solubility : 4.85E-03 mg/ml; 1.20E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.770

Solubility : 6.90E-03 mg/ml; 1.70E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -7.250

Solubility : 2.27E-05 mg/ml; 5.60E-08 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000

BBB permeant : -0.796

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.712

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Quinolines and derivatives

Subclass : Benzoquinolines

Parent Level 1 : Phenanthridines and derivatives