5-((tert-Butoxycarbonyl)amino)pyrazine-2-carboxylic acid

Introduction

CAS No. :	891782-63-1	MDL No. :	MFCD08437666
Formula :	C10H13N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MOLNWRVQKCBISZ-UHFFFAOYSA-N
M.W :	239.23	Pubchem ID :	52903804
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.24
TPSA :	101.41 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) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	-0.61
Log Po/w (SILICOS-IT) :	0.1
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	6.08 mg/ml ; 0.0254 mol/l
Class :	Very soluble
Log S (Ali) :	-2.24
Solubility :	1.37 mg/ml ; 0.00574 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	2.48 mg/ml ; 0.0104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

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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