1H-Pyrazole-3,5-dicarboxylic acid hydrate

Introduction

CAS No. :	303180-11-2	MDL No. :	MFCD00149323
Formula :	C5H6N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GLINCONFUZIMCN-UHFFFAOYSA-N
M.W :	174.11	Pubchem ID :	2723723
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	35.55
TPSA :	112.51 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) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.63
Log Po/w (XLOGP3) :	-0.54
Log Po/w (WLOGP) :	-0.26
Log Po/w (MLOGP) :	-1.85
Log Po/w (SILICOS-IT) :	-0.21
Consensus Log Po/w :	-0.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.76
Solubility :	30.6 mg/ml ; 0.176 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	7.71 mg/ml ; 0.0443 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.03
Solubility :	187.0 mg/ml ; 1.07 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P271-P280-P261-P264-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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