4-Oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

Introduction

CAS No. :	1029721-02-5	MDL No. :	MFCD11044795
Formula :	C7H7N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PGKJZAYMAPBKKA-UHFFFAOYSA-N
M.W :	181.15	Pubchem ID :	55264578
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.25
TPSA :	84.22 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) :	-7.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.23
Log Po/w (XLOGP3) :	-0.59
Log Po/w (WLOGP) :	-1.06
Log Po/w (MLOGP) :	-0.72
Log Po/w (SILICOS-IT) :	-0.51
Consensus Log Po/w :	-0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.81
Solubility :	28.1 mg/ml ; 0.155 mol/l
Class :	Very soluble
Log S (Ali) :	-0.71
Solubility :	35.5 mg/ml ; 0.196 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.55
Solubility :	50.6 mg/ml ; 0.279 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

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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