3-Bromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine

Introduction

CAS No. :	156817-72-0	MDL No. :	MFCD08751337
Formula :	C7H9BrN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CDQPJEFLGBLJKS-UHFFFAOYSA-N
M.W :	201.06	Pubchem ID :	10035698
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.65
TPSA :	17.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.547 mg/ml ; 0.00272 mol/l
Class :	Soluble
Log S (Ali) :	-1.75
Solubility :	3.56 mg/ml ; 0.0177 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	0.846 mg/ml ; 0.00421 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

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

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