5-(Trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid

Introduction

CAS No. :	1260798-62-6	MDL No. :	MFCD13193407
Formula :	C9H5F3N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CXMISGPOTMRORO-UHFFFAOYSA-N
M.W :	230.14	Pubchem ID :	71464026
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.15
TPSA :	54.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	3.2
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	1.29
Consensus Log Po/w :	1.96

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.162 mg/ml ; 0.000706 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.107 mg/ml ; 0.000464 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	1.02 mg/ml ; 0.00444 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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