3-Nitro-1-tosyl-1H-1,2,4-triazole

Introduction

CAS No. :	77451-51-5	MDL No. :	MFCD00009756
Formula :	C9H8N4O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZQMJAWSQRGYFBM-UHFFFAOYSA-N
M.W :	268.25	Pubchem ID :	688072
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.88
TPSA :	119.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	-1.9
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.365 mg/ml ; 0.00136 mol/l
Class :	Soluble
Log S (Ali) :	-3.88
Solubility :	0.0356 mg/ml ; 0.000133 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	1.51 mg/ml ; 0.00564 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.07

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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