N-(2-((S)-3-((trans-4-hydroxy-4-(5-(pyrimidin-2-yl)pyridin-2-yl)cyclohexyl)amino)pyrrolidin-1-yl)-2-

Introduction

CAS No. :	1341224-83-6	MDL No. :	MFCD22124474
Formula :	C29H31F3N6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZNSVOHSYDRPBGI-CBQRAPNFSA-N
M.W :	568.59	Pubchem ID :	11192346
Synonyms :	INCB8761	Chemical Name :	N-(2-((S)-3-((trans-4-hydroxy-4-(5-(pyrimidin-2-yl)pyridin-2-yl)cyclohexyl)amino)pyrrolidin-1-yl)-2-oxoethyl)-3-(trifluoromethyl)benzamide

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.41
Num. rotatable bonds :	10
Num. H-bond acceptors :	10.0
Num. H-bond donors :	3.0
Molar Refractivity :	147.25
TPSA :	120.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.83
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	3.97
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	3.74
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.43
Solubility :	0.0212 mg/ml ; 0.0000373 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.38
Solubility :	0.0236 mg/ml ; 0.0000415 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.41
Solubility :	0.00000221 mg/ml ; 0.0000000039 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.72

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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