Sodium 2-((4-(3-methoxyphenyl)-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl)thio)acetate

Introduction

CAS No. :	1459687-96-7	MDL No. :	MFCD30738009
Formula :	C16H13N4NaO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PTFQBXAUOWUATD-UHFFFAOYSA-M
M.W :	364.35	Pubchem ID :	71748052
Synonyms :	GJ-103 (sodium salt)	Chemical Name :	Sodium 2-((4-(3-methoxyphenyl)-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl)thio)acetate

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.12
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.44
TPSA :	118.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-6.68
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	0.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.105 mg/ml ; 0.000287 mol/l
Class :	Soluble
Log S (Ali) :	-4.23
Solubility :	0.0212 mg/ml ; 0.0000583 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.68
Solubility :	0.00758 mg/ml ; 0.0000208 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

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

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