2,3-Pyrazinecarboxylic anhydride

Introduction

CAS No. :	4744-50-7	MDL No. :	MFCD00179418
Formula :	C6H2N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AWJWCTOOIBYHON-UHFFFAOYSA-N
M.W :	150.09	Pubchem ID :	78482
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.78
TPSA :	69.15 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) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.13
Log Po/w (XLOGP3) :	-0.18
Log Po/w (WLOGP) :	-0.21
Log Po/w (MLOGP) :	-0.71
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	-0.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	13.0 mg/ml ; 0.0869 mol/l
Class :	Very soluble
Log S (Ali) :	-0.82
Solubility :	22.9 mg/ml ; 0.153 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	2.97 mg/ml ; 0.0198 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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

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