6-(2-Hydroxy-2-methylpropoxy)-4-(6-(6-((6-methoxypyridin-3-yl)methyl)-3,6-diazabicyclo[3.1.1]heptan-

Introduction

CAS No. :	2152628-33-4	MDL No. :	MFCD31814089
Formula :	C29H31N7O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XIIOFHFUYBLOLW-UHFFFAOYSA-N
M.W :	525.60	Pubchem ID :	134436906
Synonyms :	LOXO-292;ARRY-192	Chemical Name :	6-(2-Hydroxy-2-methylpropoxy)-4-(6-(6-((6-methoxypyridin-3-yl)methyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.38
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	152.98
TPSA :	112.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.93
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.54
Solubility :	0.015 mg/ml ; 0.0000286 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.5
Solubility :	0.0167 mg/ml ; 0.0000317 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.77
Solubility :	0.0000888 mg/ml ; 0.000000169 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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