1H-Pyrazole-3,5-dicarboxylic acid

Introduction

CAS No. :	3112-31-0	MDL No. :	MFCD00005235
Formula :	C5H4N2O4	Boiling Point :	-
Linear Structure Formula :	NNHC3H(COOH)2	InChI Key :	YDMVPJZBYSWOOP-UHFFFAOYSA-N
M.W :	156.10	Pubchem ID :	76559
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	32.51
TPSA :	103.28 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) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.38
Log Po/w (XLOGP3) :	-0.07
Log Po/w (WLOGP) :	-0.19
Log Po/w (MLOGP) :	-1.05
Log Po/w (SILICOS-IT) :	-0.21
Consensus Log Po/w :	-0.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.97
Solubility :	16.8 mg/ml ; 0.108 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	3.52 mg/ml ; 0.0225 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.03
Solubility :	168.0 mg/ml ; 1.07 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

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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