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

Introduction

CAS No. :	84547-86-4	MDL No. :	MFCD00463988
Formula :	C5H5BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LEEPGDCCHVRYHK-UHFFFAOYSA-N
M.W :	205.01	Pubchem ID :	536013
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.15
TPSA :	55.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	0.45
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	2.54 mg/ml ; 0.0124 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	6.22 mg/ml ; 0.0303 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.03
Solubility :	19.2 mg/ml ; 0.0935 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

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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