4-Bromo-5-nitro-1H-pyrazole-3-carboxylic acid

Introduction

CAS No. :	84547-93-3	MDL No. :	MFCD00464256
Formula :	C4H2BrN3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AYVPVIOGABUWIE-UHFFFAOYSA-N
M.W :	235.98	Pubchem ID :	135411996
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.07
TPSA :	111.8 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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.02
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	-0.1
Log Po/w (SILICOS-IT) :	-0.8
Consensus Log Po/w :	0.17

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	2.03 mg/ml ; 0.0086 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.323 mg/ml ; 0.00137 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.85
Solubility :	33.4 mg/ml ; 0.142 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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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