2-(4-Bromo-1H-pyrazol-1-yl)acetic acid

Introduction

CAS No. :	82231-53-6	MDL No. :	MFCD00159632
Formula :	C5H5BrN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WRXIKBHQDRMYJJ-UHFFFAOYSA-N
M.W :	205.01	Pubchem ID :	17024755
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.77
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) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	0.16
Log Po/w (SILICOS-IT) :	0.32
Consensus Log Po/w :	0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.73 mg/ml ; 0.0182 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	9.11 mg/ml ; 0.0445 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.05
Solubility :	18.4 mg/ml ; 0.0899 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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