504413-35-8 N-(6-Bromoimidazo[1,2-a]pyridin-2-yl)-2,2,2-trifluoroacetamide

Introduction

CAS No. :	504413-35-8	MDL No. :	MFCD11976190
Formula :	C9H5BrF3N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BUYPVRDWQVLXDL-UHFFFAOYSA-N
M.W :	308.06	Pubchem ID :	12065953
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.4
TPSA :	46.4 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0402 mg/ml ; 0.000131 mol/l
Class :	Soluble
Log S (Ali) :	-3.72
Solubility :	0.0585 mg/ml ; 0.00019 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0477 mg/ml ; 0.000155 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.15

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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