2-(((3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole

Introduction

CAS No. :	103577-45-3	MDL No. :	MFCD00866873
Formula :	C16H14F3N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MJIHNNLFOKEZEW-UHFFFAOYSA-N
M.W :	369.36	Pubchem ID :	3883
Synonyms :	AG-1749;A-65006;Lansoprazole, AG-1749, Prevacid, Zoton, Agopton, Bamalite, Opiren	Chemical Name :	2-(((3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.25
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.24
TPSA :	87.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	5.49
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.07
Solubility :	0.0311 mg/ml ; 0.0000843 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.5
Solubility :	0.0116 mg/ml ; 0.0000314 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.84
Solubility :	0.0000529 mg/ml ; 0.000000143 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.4

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine