Isopropyl 4-((5-methoxy-6-((2-methyl-6-(methylsulfonyl)pyridin-3-yl)amino)pyrimidin-4-yl)oxy)piperid

Introduction

CAS No. :	897732-93-3	MDL No. :	N/A
Formula :	C21H29N5O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WPDCHTSXOPUOII-UHFFFAOYSA-N
M.W :	479.55	Pubchem ID :	11691484
Synonyms :	JNJ-38431055	Chemical Name :	Isopropyl 4-((5-methoxy-6-((2-methyl-6-(methylsulfonyl)pyridin-3-yl)amino)pyrimidin-4-yl)oxy)piperidine-1-carboxylate

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.52
Num. rotatable bonds :	9
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	125.24
TPSA :	141.22 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.84
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	3.42
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.07
Solubility :	0.0409 mg/ml ; 0.0000852 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.12
Solubility :	0.00363 mg/ml ; 0.00000756 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.27
Solubility :	0.00259 mg/ml ; 0.0000054 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.94

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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