N-(2,6-Difluorophenyl)-5-(3-(2-((5-ethyl-2-methoxy-4-(4-(4-(methylsulfonyl)piperazin-1-yl)piperidin-

Introduction

CAS No. :	1089283-49-7	MDL No. :	MFCD17010271
Formula :	C44H47F2N9O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MOSKATHMXWSZTQ-UHFFFAOYSA-N
M.W :	851.96	Pubchem ID :	25124816
Synonyms :	GSK 4529	Chemical Name :	N-(2,6-Difluorophenyl)-5-(3-(2-((5-ethyl-2-methoxy-4-(4-(4-(methylsulfonyl)piperazin-1-yl)piperidin-1-yl)phenyl)amino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)-2-methoxybenzamide

Physicochemical Properties

Num. heavy atoms :	61
Num. arom. heavy atoms :	33
Fraction Csp3 :	0.32
Num. rotatable bonds :	13
Num. H-bond acceptors :	12.0
Num. H-bond donors :	2.0
Molar Refractivity :	242.04
TPSA :	154.91 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.93
Log Po/w (XLOGP3) :	6.83
Log Po/w (WLOGP) :	7.45
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	4.63
Consensus Log Po/w :	5.32

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	2.0
Muegge :	5.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.97
Solubility :	0.000000918 mg/ml ; 0.0000000011 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.89
Solubility :	0.000000109 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.97
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.18

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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