5,6,7,8-Tetrahydroimidazo[1,5-a]pyrazine

Introduction

CAS No. :	297172-19-1	MDL No. :	MFCD09263955
Formula :	C6H9N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WROMFHICINADER-UHFFFAOYSA-N
M.W :	123.16	Pubchem ID :	20825705
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.86
TPSA :	29.85 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	-0.87
Log Po/w (WLOGP) :	-0.55
Log Po/w (MLOGP) :	-0.56
Log Po/w (SILICOS-IT) :	0.58
Consensus Log Po/w :	-0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.47
Solubility :	42.1 mg/ml ; 0.342 mol/l
Class :	Very soluble
Log S (Ali) :	0.72
Solubility :	653.0 mg/ml ; 5.31 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	6.99 mg/ml ; 0.0568 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

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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