137640-84-7 6-(3-(Trifluoromethyl)phenoxy)picolinic acid

Introduction

CAS No. :	137640-84-7	MDL No. :	MFCD00227526
Formula :	C13H8F3NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LFRASJXUIQMIMC-UHFFFAOYSA-N
M.W :	283.20	Pubchem ID :	4271775
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.71
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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	3.46
Log Po/w (WLOGP) :	4.74
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.96
Solubility :	0.0314 mg/ml ; 0.000111 mol/l
Class :	Soluble
Log S (Ali) :	-4.39
Solubility :	0.0116 mg/ml ; 0.0000408 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.54
Solubility :	0.00819 mg/ml ; 0.0000289 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.31

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

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