6-(Trifluoromethyl)imidazo[2,1-b]thiazole

Introduction

CAS No. :	109113-98-6	MDL No. :	MFCD12828656
Formula :	C6H3F3N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GUVJALXXDXFZPN-UHFFFAOYSA-N
M.W :	192.16	Pubchem ID :	11084696
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	8
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.07
TPSA :	45.54 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) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	3.57
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	2.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.118 mg/ml ; 0.000616 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.0779 mg/ml ; 0.000405 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	1.1 mg/ml ; 0.0057 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

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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