3-Bromo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine hydrochloride

Introduction

CAS No. :	1188265-60-2	MDL No. :	MFCD13152217
Formula :	C6H9BrClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FNKYKFZYHXJZRI-UHFFFAOYSA-N
M.W :	238.51	Pubchem ID :	72206755
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	52.53
TPSA :	29.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.33 mg/ml ; 0.00558 mol/l
Class :	Soluble
Log S (Ali) :	-1.16
Solubility :	16.4 mg/ml ; 0.0686 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.69 mg/ml ; 0.0071 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

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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