Ethyl 5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-1-carboxylate

Introduction

CAS No. :	951627-01-3	MDL No. :	MFCD09832125
Formula :	C9H13N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SUXINFAJYGBEMN-UHFFFAOYSA-N
M.W :	195.22	Pubchem ID :	55276797
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.56
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.95
TPSA :	56.15 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) :	-7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	-0.32
Log Po/w (WLOGP) :	-0.37
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	0.57
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.92
Solubility :	23.7 mg/ml ; 0.122 mol/l
Class :	Very soluble
Log S (Ali) :	-0.4
Solubility :	78.0 mg/ml ; 0.4 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	3.26 mg/ml ; 0.0167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

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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