Phytochemical Database for Neurological Disease

Phytochemical Name : Vatamine

Pubchem CID : 10351367

Molecular formula: C77H86N14

Molecular weight : 1207.600

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)C1=C2C(=CC=C1)C1(CCN(C1N2)C)C12CCN(C1NC1=C(C=CC=C21)C12CCN(C1NC1=CC=CC=C21)C)C

Synonymes : Vatamine|129741-49-7

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C77H86N14

Molecular weight (g/mol) : 1207.600

Num. heavy atoms : 91

Num. arom. heavy atoms : 42

Fraction Csp3 : 0.450

Num. rotatable bonds : 6

Num. H-bond acceptors : 14

Num. H-bond donors : 7

Molar Refractivity : 411.860

Plasma TPSA : 106.890

Lipophilicity

Log P_o/w (iLOGP) : 7.220

Log P_o/w (XLOGP3) : 12.980

Log P_o/w (WLOGP) : 3.240

Log P_o/w (MLOGP) : 6.970

Log P_o/w (SILICOS-IT) : 6.900

Consensus Log P_o/w : 7.460

Water Solubility

Log S (ESOL) : -15.450

Solubility : 4.28E-13 mg/ml; 3.55E-16 mol/l

Class : Insoluble

Log S (Ali) : -15.270

Solubility : 6.56E-13 mg/ml; 5.43E-16 mol/l

Class : Insoluble

Log S (SILICOS-IT) : -20.610

Solubility : 2.96E-18 mg/ml; 2.45E-21 mol/l

Class : Insoluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000

BBB permeant : -1.081

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