Ethyl 5,6,7,8-Tetrahydro-1,2,4-triazolo[4,3-a]pyrazine-3-carboxylate

Introduction

CAS No. :	723286-68-8	MDL No. :	MFCD08273912
Formula :	C8H12N4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LTINTLJABVYOMC-UHFFFAOYSA-N
M.W :	196.21	Pubchem ID :	17998728
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.75
TPSA :	69.04 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) :	-8.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	-0.91
Log Po/w (WLOGP) :	-0.97
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	0.07
Consensus Log Po/w :	-0.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.55
Solubility :	55.4 mg/ml ; 0.282 mol/l
Class :	Very soluble
Log S (Ali) :	-0.06
Solubility :	172.0 mg/ml ; 0.878 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.41
Solubility :	7.72 mg/ml ; 0.0394 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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