Sodium (S)-6-(difluoromethoxy)-2-(((3,4-dimethoxypyridin-2-yl)methyl)sulfinyl)benzo[d]imidazol-1-ide

Introduction

CAS No. :	160488-53-9	MDL No. :	MFCD28506136
Formula :	C16H14F2N3NaO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	405.35	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.25
Num. rotatable bonds :	7
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.33
TPSA :	102.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.88
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	4.07
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	-0.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.0649 mg/ml ; 0.00016 mol/l
Class :	Soluble
Log S (Ali) :	-4.17
Solubility :	0.0277 mg/ml ; 0.0000682 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.02
Solubility :	0.00039 mg/ml ; 0.000000962 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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