(S)-6-(4-(5-(3,5-Difluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbonyl)piperidin-1-yl)pyrimidine-4-carb

Introduction

CAS No. :	2226735-55-1	MDL No. :	MFCD32062767
Formula :	C20H18F2N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	396.39	Pubchem ID :	-
Synonyms :	GSK'547	Chemical Name :	(S)-6-(4-(5-(3,5-Difluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbonyl)piperidin-1-yl)pyrimidine-4-carbonitrile

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	111.73
TPSA :	85.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.12 mg/ml ; 0.000303 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.205 mg/ml ; 0.000517 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.93
Solubility :	0.00464 mg/ml ; 0.0000117 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.96

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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