6-Bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-(3R)-3-piperidinylpyrazolo[1,5-a]pyrimidin-7-amine

Introduction

CAS No. :	891494-63-6	MDL No. :	MFCD20922873
Formula :	C15H18BrN7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GMIZZEXBPRLVIV-SECBINFHSA-N
M.W :	376.25	Pubchem ID :	46239015
Synonyms :	MK-8776	Chemical Name :	6-Bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-(3R)-3-piperidinylpyrazolo[1,5-a]pyrimidin-7-amine

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	96.37
TPSA :	86.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.409 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	2.75 mg/ml ; 0.0073 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.27
Solubility :	0.02 mg/ml ; 0.0000532 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.54

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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