Phytochemical Database for Neurological Disease

Phytochemical Name : Fluoro-[(imino-lambda3-iodanyl)methylidene]-lambda3-iodane

Pubchem CID : 129630591

Molecular formula: CH2FI2N

Molecular weight : 300.841

Canonical SMILES : C(=IF)I=N

Synonymes : FT-0626425

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : CH2FI2N

Molecular weight (g/mol) : 300.841

Num. heavy atoms : 5

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.000

Num. rotatable bonds : 1

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 38.600

Plasma TPSA : 23.850

Lipophilicity

Log P_o/w (iLOGP) : 0.000

Log P_o/w (XLOGP3) : 2.010

Log P_o/w (WLOGP) : 2.750

Log P_o/w (MLOGP) : 1.100

Log P_o/w (SILICOS-IT) : 3.420

Consensus Log P_o/w : 1.860

Water Solubility

Log S (ESOL) : -2.910

Solubility : 3.74E-01 mg/ml; 1.24E-03 mol/l

Class : Soluble

Log S (Ali) : -2.140

Solubility : 2.19E+00 mg/ml; 7.28E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.150

Solubility : 2.14E+00 mg/ml; 7.11E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000

BBB permeant : -0.055

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.189

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organohalogen compounds

Class : Organoiodides

Parent Level 1 : Organoiodides