8-Bromo-3-iodo-6-(trifluoromethyl)imidazo[1,2-a]pyridine

Introduction

CAS No. :	2384795-34-8	MDL No. :	MFCD30834260
Formula :	C8H3BrF3IN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LLXJUNMIVIACER-UHFFFAOYSA-N
M.W :	390.93	Pubchem ID :	145710955
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.61
TPSA :	17.3 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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	4.02
Log Po/w (WLOGP) :	4.87
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	3.55
Consensus Log Po/w :	3.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.17
Solubility :	0.00262 mg/ml ; 0.00000669 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.09
Solubility :	0.0321 mg/ml ; 0.000082 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.7
Solubility :	0.00773 mg/ml ; 0.0000198 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.37

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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