Methyl 5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylate hydrobromide

Introduction

CAS No. :	1883347-31-6	MDL No. :	MFCD29075661
Formula :	C8H12BrN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	INMSXKIWTKEWNC-UHFFFAOYSA-N
M.W :	262.10	Pubchem ID :	117587678
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.18
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) :	-7.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.28
Log Po/w (WLOGP) :	0.2
Log Po/w (MLOGP) :	-0.1
Log Po/w (SILICOS-IT) :	0.25
Consensus Log Po/w :	0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	4.41 mg/ml ; 0.0168 mol/l
Class :	Very soluble
Log S (Ali) :	-1.02
Solubility :	25.0 mg/ml ; 0.0953 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.37
Solubility :	11.3 mg/ml ; 0.043 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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