6-(Trifluoromethyl)imidazo[2,1-b]thiazole-5-carbaldehyde

Introduction

CAS No. :	564443-27-2	MDL No. :	MFCD05179682
Formula :	C7H3F3N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UZNYVYBQRNSEGZ-UHFFFAOYSA-N
M.W :	220.17	Pubchem ID :	3760850
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	8
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.46
TPSA :	62.61 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) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	3.38
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.167 mg/ml ; 0.000756 mol/l
Class :	Soluble
Log S (Ali) :	-3.54
Solubility :	0.063 mg/ml ; 0.000286 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.2
Solubility :	1.4 mg/ml ; 0.00635 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

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

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