6-(2,2,2-Trifluoroethoxy)nicotinic acid

Introduction

CAS No. :	175204-90-7	MDL No. :	MFCD00110708
Formula :	C8H6F3NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GZOOLXWQKURRPU-UHFFFAOYSA-N
M.W :	221.13	Pubchem ID :	2781028
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.69
TPSA :	59.42 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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	-0.15
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.928 mg/ml ; 0.0042 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.476 mg/ml ; 0.00215 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.807 mg/ml ; 0.00365 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P322-P330-P332+P313-P337+P313-P340-P362-P363-P403-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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