2-(2-Methyl-1-(4-(methylsulfonyl)-2-(trifluoromethyl)benzyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic ac

Introduction

CAS No. :	872365-14-5	MDL No. :	MFCD28963975
Formula :	C19H17F3N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GFPPXZDRVCSVNR-UHFFFAOYSA-N
M.W :	426.41	Pubchem ID :	23582412
Synonyms :	NVP-QAW039;QAW039;NVP-QAW-039 QAW-039	Chemical Name :	2-(2-Methyl-1-(4-(methylsulfonyl)-2-(trifluoromethyl)benzyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.26
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	100.09
TPSA :	97.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	2.84
Log Po/w (WLOGP) :	5.68
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	3.57
Consensus Log Po/w :	3.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.26
Solubility :	0.0234 mg/ml ; 0.000055 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.55
Solubility :	0.0121 mg/ml ; 0.0000283 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.27
Solubility :	0.000229 mg/ml ; 0.000000537 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.9

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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