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

Introduction

CAS No. :	156817-73-1	MDL No. :	MFCD27922699
Formula :	C7H8Br2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UVSGSHSBMKNXLM-UHFFFAOYSA-N
M.W :	279.96	Pubchem ID :	10356283
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	51.35
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) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0608 mg/ml ; 0.000217 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.433 mg/ml ; 0.00155 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.22
Solubility :	0.169 mg/ml ; 0.000603 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.4

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

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