Sodium 7-(methylthio)-3-nitro-4-oxo-4H-[1,2,4]triazolo[5,1-c][1,2,4]triazin-6-ide dihydrate

Introduction

CAS No. :	928659-17-0	MDL No. :	MFCD30532663
Formula :	C5H7N6NaO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GDVSBVWTWGUDAW-UHFFFAOYSA-M
M.W :	286.20	Pubchem ID :	52947239
Synonyms :	TZV;Riamilovir	Chemical Name :	Sodium 7-(methylthio)-3-nitro-4-oxo-4H-[1,2,4]triazolo[5,1-c][1,2,4]triazin-6-ide dihydrate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.01
TPSA :	162.62 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.55
Log Po/w (XLOGP3) :	-0.58
Log Po/w (WLOGP) :	-1.06
Log Po/w (MLOGP) :	-1.3
Log Po/w (SILICOS-IT) :	-1.75
Consensus Log Po/w :	-2.85

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.49
Solubility :	9.32 mg/ml ; 0.0326 mol/l
Class :	Very soluble
Log S (Ali) :	-2.36
Solubility :	1.24 mg/ml ; 0.00432 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.76
Solubility :	49.5 mg/ml ; 0.173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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