8-Bromo-5-methylimidazo[1,2-a]pyridine hydrochloride

Introduction

CAS No. :	957120-36-4	MDL No. :	MFCD09800975
Formula :	C8H8BrClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XDXQVISKIZXMLN-UHFFFAOYSA-N
M.W :	247.52	Pubchem ID :	46738650
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.82
TPSA :	17.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.65
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.0146 mg/ml ; 0.000059 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.7
Solubility :	0.0491 mg/ml ; 0.000199 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.116 mg/ml ; 0.000467 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.73

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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