Phytochemical Database for Neurological Disease

Phytochemical Name : 6,7-Dihydro-2-(p-hydroxyphenethyl)-4,7-dimethyl-5H-2-pyrindin-2-ium

Pubchem CID : 3536737

Molecular formula: C18H22NO+

Molecular weight : 268.400

Canonical SMILES : CC1CCC2=C1C=[N+](C=C2C)CCC3=CC=C(C=C3)O

Synonymes : N-(p-Nydroxyphenethyl)actinidine|N-(p-Hydroxyphenethyl) actinidine|6,7-Dihydro-2-(p-hydroxyphenethyl)-4,7-dimethyl-5H-2-pyrindin-2-ium

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H22NO+

Molecular weight (g/mol) : 268.400

Num. heavy atoms : 20

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.390

Num. rotatable bonds : 3

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 83.750

Plasma TPSA : 24.110

Lipophilicity

Log P_o/w (iLOGP) : -0.450

Log P_o/w (XLOGP3) : 4.050

Log P_o/w (WLOGP) : 3.280

Log P_o/w (MLOGP) : 3.280

Log P_o/w (SILICOS-IT) : 4.120

Consensus Log P_o/w : 2.860

Water Solubility

Log S (ESOL) : -4.300

Solubility : 1.34E-02 mg/ml; 5.00E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.260

Solubility : 1.47E-02 mg/ml; 5.49E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.330

Solubility : 1.26E-03 mg/ml; 4.69E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.346

BBB permeant : 0.730

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : Yes

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.446

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Phenols

Subclass : 1-hydroxy-2-unsubstituted benzenoids

Parent Level 1 : 1-hydroxy-2-unsubstituted benzenoids