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

Introduction

CAS No. :	6645-69-8	MDL No. :	MFCD00296933
Formula :	C5H5N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KUJDGSFHKVQDQL-UHFFFAOYSA-N
M.W :	171.11	Pubchem ID :	1283477
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.89
TPSA :	100.94 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) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.33
Log Po/w (XLOGP3) :	-0.24
Log Po/w (WLOGP) :	-0.12
Log Po/w (MLOGP) :	-1.64
Log Po/w (SILICOS-IT) :	-2.42
Consensus Log Po/w :	-0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.86
Solubility :	23.6 mg/ml ; 0.138 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	6.48 mg/ml ; 0.0379 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.43
Solubility :	466.0 mg/ml ; 2.72 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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

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