[1,2,4]Triazolo[4,3-a]pyrazine

Introduction

CAS No. :	274-82-8	MDL No. :	MFCD10574954
Formula :	C5H4N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NVSPJDGXKBDYIZ-UHFFFAOYSA-N
M.W :	120.11	Pubchem ID :	249778
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.78
TPSA :	43.08 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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.95
Log Po/w (XLOGP3) :	0.11
Log Po/w (WLOGP) :	0.12
Log Po/w (MLOGP) :	-0.53
Log Po/w (SILICOS-IT) :	0.15
Consensus Log Po/w :	0.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	4.85 mg/ml ; 0.0404 mol/l
Class :	Very soluble
Log S (Ali) :	-0.57
Solubility :	32.3 mg/ml ; 0.269 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	6.15 mg/ml ; 0.0512 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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