Ethyl 2-(trifluoromethyl)thiazole-4-carboxylate

Introduction

CAS No. :	133046-46-5	MDL No. :	MFCD10568298
Formula :	C7H6F3NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WFUNYBAJYAWHLX-UHFFFAOYSA-N
M.W :	225.19	Pubchem ID :	20079591
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.2
TPSA :	67.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	3.49
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	3.3
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.385 mg/ml ; 0.00171 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0731 mg/ml ; 0.000324 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.483 mg/ml ; 0.00214 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

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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