5-Hydroxy-1H-pyrazole-3-carboxylic acid

Introduction

CAS No. :	89603-60-1	MDL No. :	MFCD12195917
Formula :	C4H4N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FERCTUUKKXAWIL-UHFFFAOYSA-N
M.W :	128.09	Pubchem ID :	3084676
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	27.57
TPSA :	86.21 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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.19
Log Po/w (XLOGP3) :	0.05
Log Po/w (WLOGP) :	-0.19
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	-0.01
Consensus Log Po/w :	-0.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	12.5 mg/ml ; 0.0976 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	4.94 mg/ml ; 0.0386 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.01
Solubility :	130.0 mg/ml ; 1.01 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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