2,4-Difluoro-N-(2-methoxy-5-(4-(pyridazin-4-yl)quinolin-6-yl)pyridin-3-yl)benzenesulfonamide

Introduction

CAS No. :	1086062-66-9	MDL No. :	MFCD16038929
Formula :	C25H17F2N5O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CGBJSGAELGCMKE-UHFFFAOYSA-N
M.W :	505.50	Pubchem ID :	25167777
Synonyms :	GSK2126458;GSK458	Chemical Name :	2,4-Difluoro-N-(2-methoxy-5-(4-(pyridazin-4-yl)quinolin-6-yl)pyridin-3-yl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	28
Fraction Csp3 :	0.04
Num. rotatable bonds :	6
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	129.52
TPSA :	115.34 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.08
Log Po/w (XLOGP3) :	3.32
Log Po/w (WLOGP) :	6.57
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	4.28
Consensus Log Po/w :	3.98

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.25
Solubility :	0.00287 mg/ml ; 0.00000569 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.42
Solubility :	0.00193 mg/ml ; 0.00000382 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-10.61
Solubility :	0.0000000123 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.57

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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