Phytochemical Database for Neurological Disease

Phytochemical Name : Vatine

Pubchem CID : 101688201

Molecular formula: C66H74N12

Molecular weight : 1035.400

Canonical SMILES : CN1CCC2(C1NC3=CC=CC=C32)C4=C5C(=CC=C4)C6(CCN(C6N5)C)C7=C8C(=CC=C7)C9(CCN(C9N8)C)C1=C2C(=CC=C1)C1(CCN(C1N2)C)C12CCN(C1NC1=C(C=CC=C21)C12CCN(C1NC1=CC=CC=C21)C)C

Synonymes : Vatine|129741-50-0

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C66H74N12

Molecular weight (g/mol) : 1035.400

Num. heavy atoms : 78

Num. arom. heavy atoms : 36

Fraction Csp3 : 0.450

Num. rotatable bonds : 5

Num. H-bond acceptors : 12

Num. H-bond donors : 6

Molar Refractivity : 353.280

Plasma TPSA : 91.620

Lipophilicity

Log P_o/w (iLOGP) : 6.400

Log P_o/w (XLOGP3) : 11.170

Log P_o/w (WLOGP) : 2.820

Log P_o/w (MLOGP) : 6.490

Log P_o/w (SILICOS-IT) : 5.990

Consensus Log P_o/w : 6.570

Water Solubility

Log S (ESOL) : -13.310

Solubility : 5.09E-11 mg/ml; 4.92E-14 mol/l

Class : Insoluble

Log S (Ali) : -13.070

Solubility : 8.89E-11 mg/ml; 8.58E-14 mol/l

Class : Insoluble

Log S (SILICOS-IT) : -17.790

Solubility : 1.69E-15 mg/ml; 1.64E-18 mol/l

Class : Insoluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000

BBB permeant : -0.962

P-gp substrate : Yes

Metabolism CYP2D6 substrate : Yes

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.735

Druglikeness

Bioavailability Score : 0.170

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Indoles and derivatives

Subclass : Pyrroloindoles

Parent Level 1 : Pyrroloindoles