2-(2',3-Dimethyl-[2,4'-bipyridin]-5-yl)-N-(5-(pyrazin-2-yl)pyridin-2-yl)acetamide

Introduction

CAS No. :	1243244-14-5	MDL No. :	MFCD27501026
Formula :	C23H20N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XXYGTCZJJLTAGH-UHFFFAOYSA-N
M.W :	396.44	Pubchem ID :	46926973
Synonyms :	WNT974;PORCN Inhibitor IV;NVP-LGK974	Chemical Name :	2-(2',3-Dimethyl-[2,4'-bipyridin]-5-yl)-N-(5-(pyrazin-2-yl)pyridin-2-yl)acetamide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.13
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	115.02
TPSA :	93.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	4.34
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0975 mg/ml ; 0.000246 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.176 mg/ml ; 0.000444 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-9.19
Solubility :	0.000000255 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.27

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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