2-Methyl-4-(trifluoromethyl)thiazole-5-carboxylic acid

Introduction

CAS No. :	117724-63-7	MDL No. :	MFCD00173295
Formula :	C6H4F3NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	REKJPVUFKQYMHW-UHFFFAOYSA-N
M.W :	211.16	Pubchem ID :	1486080
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.04
TPSA :	78.43 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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.48 mg/ml ; 0.00227 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.0824 mg/ml ; 0.00039 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	2.37 mg/ml ; 0.0112 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-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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