Pyrido[2,3-b]pyrazine

Introduction

CAS No. :	322-46-3	MDL No. :	MFCD00006717
Formula :	C7H5N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YEYHFKBVNARCNE-UHFFFAOYSA-N
M.W :	131.14	Pubchem ID :	67580
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.33
TPSA :	38.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	-0.04
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	5.62 mg/ml ; 0.0429 mol/l
Class :	Very soluble
Log S (Ali) :	-0.32
Solubility :	62.5 mg/ml ; 0.477 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.158 mg/ml ; 0.00121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

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

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