2-(Trifluoromethyl)thiazole-4-carboxylic acid

Introduction

CAS No. :	915030-08-9	MDL No. :	MFCD09258845
Formula :	C5H2F3NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KPPCPQREZHKKRA-UHFFFAOYSA-N
M.W :	197.14	Pubchem ID :	28875557
Synonyms :		Chemical Name :	2-(Trifluoromethyl)thiazole-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.08
TPSA :	78.43 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	3.01
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	1.77

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	0.925 mg/ml ; 0.00469 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.2 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.56
Solubility :	5.44 mg/ml ; 0.0276 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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