5-(2-((4-Morpholinophenyl)amino)pyrimidin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile

Introduction

CAS No. :	1292310-49-6	MDL No. :	MFCD28167836
Formula :	C26H27N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BWABTWGSXHTHCG-UHFFFAOYSA-N
M.W :	457.52	Pubchem ID :	51049969
Synonyms :	Ikk epsilon-in-1;IKKε-IN-1;MDK10496	Chemical Name :	5-(2-((4-Morpholinophenyl)amino)pyrimidin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.35
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	132.14
TPSA :	92.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.72
Log Po/w (XLOGP3) :	3.59
Log Po/w (WLOGP) :	3.77
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	3.59
Consensus Log Po/w :	3.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.93
Solubility :	0.00532 mg/ml ; 0.0000116 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.22
Solubility :	0.00276 mg/ml ; 0.00000603 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.52
Solubility :	0.0000139 mg/ml ; 0.0000000305 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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