6,7-dihydro-6-mercapto-5H-Pyrazolo[1,2-a][1,2,4]triazol-4-ium chloride

Introduction

CAS No. :	153851-71-9	MDL No. :	MFCD08062366
Formula :	C5H8ClN3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HPBXUFOSZBCEIQ-UHFFFAOYSA-N
M.W :	177.66	Pubchem ID :	10464869
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.6
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.56
TPSA :	60.5 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.25
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	-3.51
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	-0.23
Consensus Log Po/w :	-0.97

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	0.97 mg/ml ; 0.00546 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	0.726 mg/ml ; 0.00409 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	0.1
Solubility :	224.0 mg/ml ; 1.26 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

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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