N-(4-(1H-Imidazol-1-yl)phenyl)-4-(tert-butyl)benzenesulfonamide

Introduction

CAS No. :	945526-43-2	MDL No. :	MFCD12031591
Formula :	C19H21N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XQABBHBFHWHMKF-UHFFFAOYSA-N
M.W :	355.45	Pubchem ID :	3792751
Synonyms :	c-Kit Inhibitor II;N-(4-imidazol-1-yl phenyl)sulfonamide;ISCK03, ISCK-03, ISCK 03.;Stem-Cell Factor/c-Kit Inhibitor	Chemical Name :	N-(4-(1H-Imidazol-1-yl)phenyl)-4-(tert-butyl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.21
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	99.95
TPSA :	72.37 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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	3.87
Log Po/w (WLOGP) :	4.86
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	3.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.66
Solubility :	0.00786 mg/ml ; 0.0000221 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.09
Solubility :	0.00291 mg/ml ; 0.00000819 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.59
Solubility :	0.0000918 mg/ml ; 0.000000258 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.72

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

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