2-((3-(4-Cyanonaphthalen-1-yl)pyridin-4-yl)thio)-2-methylpropanoic acid

Introduction

CAS No. :	1352792-74-5	MDL No. :	MFCD28963965
Formula :	C20H16N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YYBOLPLTQDKXPM-UHFFFAOYSA-N
M.W :	348.42	Pubchem ID :	54767229
Synonyms :	RDEA3170	Chemical Name :	2-((3-(4-Cyanonaphthalen-1-yl)pyridin-4-yl)thio)-2-methylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.15
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	99.85
TPSA :	99.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	4.14
Log Po/w (WLOGP) :	4.73
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	4.32
Consensus Log Po/w :	3.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.82
Solubility :	0.0053 mg/ml ; 0.0000152 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.93
Solubility :	0.000407 mg/ml ; 0.00000117 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.57
Solubility :	0.0000931 mg/ml ; 0.000000267 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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