40262-73-5 6-(4-Morpholinyl)pyrazine-2-carboxylic acid

Introduction

CAS No. :	40262-73-5	MDL No. :	MFCD00233274
Formula :	C9H11N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UGQVLHNPKAAHDW-UHFFFAOYSA-N
M.W :	209.20	Pubchem ID :	2762562
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.72
TPSA :	75.55 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) :	-7.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	-0.28
Log Po/w (WLOGP) :	-0.37
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	-0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	15.7 mg/ml ; 0.075 mol/l
Class :	Very soluble
Log S (Ali) :	-0.85
Solubility :	29.7 mg/ml ; 0.142 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.22
Solubility :	12.6 mg/ml ; 0.0604 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

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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