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

Introduction

CAS No. :	13745-17-0	MDL No. :	MFCD01459882
Formula :	C4H3BrN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QISOBCMNUJQOJU-UHFFFAOYSA-N
M.W :	190.98	Pubchem ID :	1242246
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	33.25
TPSA :	65.98 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.48
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	0.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	2.67 mg/ml ; 0.014 mol/l
Class :	Very soluble
Log S (Ali) :	-1.74
Solubility :	3.51 mg/ml ; 0.0184 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.46
Solubility :	6.56 mg/ml ; 0.0344 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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