Ethyl 4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

Introduction

CAS No. :	951626-95-2	MDL No. :	MFCD09832110
Formula :	C9H11N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RNMVWTOANIAUAU-UHFFFAOYSA-N
M.W :	209.20	Pubchem ID :	42873667
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.44
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.37
TPSA :	73.22 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) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	0.1
Log Po/w (WLOGP) :	-0.58
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.28

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.25
Solubility :	11.8 mg/ml ; 0.0564 mol/l
Class :	Very soluble
Log S (Ali) :	-1.19
Solubility :	13.4 mg/ml ; 0.0642 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	4.49 mg/ml ; 0.0215 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

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

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