Lithium [1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate

Introduction

CAS No. :	1799434-66-4	MDL No. :	MFCD28963470
Formula :	C6H3LiN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RLEXWKVDQSKKSU-UHFFFAOYSA-M
M.W :	170.06	Pubchem ID :	91809525
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.8
TPSA :	83.21 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) :	-7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.88
Log Po/w (XLOGP3) :	-0.04
Log Po/w (WLOGP) :	-1.51
Log Po/w (MLOGP) :	-0.8
Log Po/w (SILICOS-IT) :	-0.63
Consensus Log Po/w :	-1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	8.23 mg/ml ; 0.0484 mol/l
Class :	Very soluble
Log S (Ali) :	-1.26
Solubility :	9.41 mg/ml ; 0.0553 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.7
Solubility :	33.5 mg/ml ; 0.197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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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