2-(3-(4-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(ethylsulfonyl)azetidin-3-yl)acetonitri

Introduction

CAS No. :	1187595-84-1	MDL No. :	MFCD25976707
Formula :	C16H20N7O6PS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FBPOWTFFUBBKBB-UHFFFAOYSA-N
M.W :	469.41	Pubchem ID :	44231848
Synonyms :	INCB028050 phosphate;LY3009104 phosphate	Chemical Name :	2-(3-(4-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(ethylsulfonyl)azetidin-3-yl)acetonitrile phosphate

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.38
Num. rotatable bonds :	5
Num. H-bond acceptors :	11.0
Num. H-bond donors :	4.0
Molar Refractivity :	112.77
TPSA :	216.51 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.32
Log Po/w (XLOGP3) :	-2.55
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	-2.07
Log Po/w (SILICOS-IT) :	0.61
Consensus Log Po/w :	-0.57

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	33.4 mg/ml ; 0.0711 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	16.6 mg/ml ; 0.0353 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.38
Solubility :	0.0197 mg/ml ; 0.000042 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.43

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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