24807-55-4 3-Nitro-1H-1,2,4-triazole

Introduction

CAS No. :	24807-55-4	MDL No. :	MFCD00009749
Formula :	C2H2N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KUEFXPHXHHANKS-UHFFFAOYSA-N
M.W :	114.06	Pubchem ID :	90614
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	25.2
TPSA :	87.39 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.41
Log Po/w (XLOGP3) :	-0.33
Log Po/w (WLOGP) :	-0.29
Log Po/w (MLOGP) :	-0.51
Log Po/w (SILICOS-IT) :	-0.74
Consensus Log Po/w :	-0.46

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.74
Solubility :	21.0 mg/ml ; 0.184 mol/l
Class :	Very soluble
Log S (Ali) :	-1.04
Solubility :	10.3 mg/ml ; 0.0904 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.19
Solubility :	74.0 mg/ml ; 0.649 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

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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