Ethyl 7-aminofuro[2,3-b]pyrazine-6-carboxylate

Introduction

CAS No. :	187732-95-2	MDL No. :	MFCD09909670
Formula :	C9H9N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NHSIPJHPEDCYAR-UHFFFAOYSA-N
M.W :	207.19	Pubchem ID :	45790050
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.29
TPSA :	91.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	-0.47
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	1.98 mg/ml ; 0.00956 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.603 mg/ml ; 0.00291 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.442 mg/ml ; 0.00213 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

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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