N-((5-Bromothiophen-2-yl)sulfonyl)-2,4-dichlorobenzamide

Introduction

CAS No. :	519055-62-0	MDL No. :	N/A
Formula :	C11H6BrCl2NO3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WWONFUQGBVOKOF-UHFFFAOYSA-N
M.W :	415.11	Pubchem ID :	10160238
Synonyms :	LY 573636	Chemical Name :	N-((5-Bromothiophen-2-yl)sulfonyl)-2,4-dichlorobenzamide

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.84
TPSA :	99.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	4.62
Log Po/w (WLOGP) :	5.02
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	4.05
Consensus Log Po/w :	3.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.47
Solubility :	0.00142 mg/ml ; 0.00000341 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.44
Solubility :	0.00015 mg/ml ; 0.000000361 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.1
Solubility :	0.000328 mg/ml ; 0.000000791 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.78

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