3-Amino-4-bromo-1H-pyrazole-5-carboxylic acid

Introduction

CAS No. :	351990-74-4	MDL No. :	MFCD01528032
Formula :	C4H4BrN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SCEKKLHVSKHWEY-UHFFFAOYSA-N
M.W :	206.00	Pubchem ID :	4586322
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	37.65
TPSA :	92.0 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) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.2
Log Po/w (XLOGP3) :	0.42
Log Po/w (WLOGP) :	0.46
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	4.25 mg/ml ; 0.0206 mol/l
Class :	Very soluble
Log S (Ali) :	-1.92
Solubility :	2.48 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.11
Solubility :	16.0 mg/ml ; 0.0778 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

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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