N-(2-Aminophenyl)pyrazine-2-carboxamide

Introduction

CAS No. :	926259-99-6	MDL No. :	MFCD09046162
Formula :	C11H10N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LMWPVSNHKACEKW-UHFFFAOYSA-N
M.W :	214.22	Pubchem ID :	16773791
Synonyms :		Chemical Name :	N-(2-Aminophenyl)pyrazine-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.65
TPSA :	80.9 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) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.69
Log Po/w (XLOGP3) :	0.27
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	4.32 mg/ml ; 0.0202 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	6.32 mg/ml ; 0.0295 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.82
Solubility :	0.0326 mg/ml ; 0.000152 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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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