102625-64-9 5-(Difluoromethoxy)-2-(((3,4-dimethoxypyridin-2-yl)methyl)thio)-1H-benzo[d]imidazole

Introduction

CAS No. :	102625-64-9	MDL No. :	MFCD07368273
Formula :	C16H15F2N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UKILEIRWOYBGEJ-UHFFFAOYSA-N
M.W :	367.37	Pubchem ID :	9799341
Synonyms :	Pantoprazole thioether	Chemical Name :	5-(Difluoromethoxy)-2-(((3,4-dimethoxypyridin-2-yl)methyl)thio)-1H-benzo[d]imidazole

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.25
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.67
TPSA :	94.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	3.66
Log Po/w (WLOGP) :	4.56
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	3.93
Consensus Log Po/w :	3.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.41
Solubility :	0.0144 mg/ml ; 0.0000393 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.33
Solubility :	0.0017 mg/ml ; 0.00000462 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.12
Solubility :	0.000277 mg/ml ; 0.000000755 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.04

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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