2-((5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid

Introduction

CAS No. :	878672-00-5	MDL No. :	MFCD22572730
Formula :	C17H14BrN3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FGQFOYHRJSUHMR-UHFFFAOYSA-N
M.W :	404.28	Pubchem ID :	53465279
Synonyms :	RDEA594	Chemical Name :	2-((5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.24
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.33
TPSA :	93.31 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 :	No
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	4.71
Log Po/w (WLOGP) :	4.17
Log Po/w (MLOGP) :	3.57
Log Po/w (SILICOS-IT) :	3.41
Consensus Log Po/w :	3.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.45
Solubility :	0.00145 mg/ml ; 0.00000358 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.4
Solubility :	0.000162 mg/ml ; 0.0000004 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.49
Solubility :	0.00131 mg/ml ; 0.00000324 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.86

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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