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

Introduction

CAS No. :	929554-40-5	MDL No. :	MFCD22030963
Formula :	C5H5BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CUBJTYQPUOFEIA-UHFFFAOYSA-N
M.W :	205.01	Pubchem ID :	21724017
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 :	2.0
Molar Refractivity :	38.21
TPSA :	65.98 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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.67
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	0.948 mg/ml ; 0.00463 mol/l
Class :	Soluble
Log S (Ali) :	-2.45
Solubility :	0.724 mg/ml ; 0.00353 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	2.87 mg/ml ; 0.014 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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