Phytochemical Database for Neurological Disease

Phytochemical Name : Silicine

Pubchem CID : 21586678

Molecular formula: C19H24N2O

Molecular weight : 296.400

Canonical SMILES : CCC1CN(CC2C1CC(=O)C3=C(C2)C4=CC=CC=C4N3)C

Synonymes : silicine|(3S,7R,8S)-7-ethyl-5-methyl-5,12-diazatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),13,15,17-tetraen-10-one|60426-50-8

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H24N2O

Molecular weight (g/mol) : 296.400

Num. heavy atoms : 22

Num. arom. heavy atoms : 9

Fraction Csp3 : 0.530

Num. rotatable bonds : 1

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 94.500

Plasma TPSA : 36.100

Lipophilicity

Log P_o/w (iLOGP) : 2.720

Log P_o/w (XLOGP3) : 3.600

Log P_o/w (WLOGP) : 3.120

Log P_o/w (MLOGP) : 2.630

Log P_o/w (SILICOS-IT) : 3.760

Consensus Log P_o/w : 3.160

Water Solubility

Log S (ESOL) : -4.180

Solubility : 1.95E-02 mg/ml; 6.57E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.050

Solubility : 2.67E-02 mg/ml; 9.02E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.210

Solubility : 1.85E-03 mg/ml; 6.24E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.043

BBB permeant : 0.237

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) : -3.247

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Indoles and derivatives

Subclass : Indoles

Parent Level 1 : 3-alkylindoles