2-(((6-(Difluoromethoxy)-1H-benzo[d]imidazol-2-yl)sulfinyl)methyl)-3,4-dimethoxypyridine 1-oxide

Introduction

CAS No. :	953787-60-5	MDL No. :	MFCD09841142
Formula :	C16H15F2N3O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BHJURHFGXQKOST-UHFFFAOYSA-N
M.W :	399.37	Pubchem ID :	23656392
Synonyms :		Chemical Name :	2-(((6-(Difluoromethoxy)-1H-benzo[d]imidazol-2-yl)sulfinyl)methyl)-3,4-dimethoxypyridine 1-oxide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.25
Num. rotatable bonds :	7
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	93.73
TPSA :	118.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	3.68
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.297 mg/ml ; 0.000744 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.141 mg/ml ; 0.000352 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.00989 mg/ml ; 0.0000248 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-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