6-(4-(Trifluoromethyl)phenyl)picolinic acid

Introduction

CAS No. :	924817-68-5	MDL No. :	MFCD06410071
Formula :	C13H8F3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JBAJBPRCHPGONU-UHFFFAOYSA-N
M.W :	267.20	Pubchem ID :	24730157
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.63
TPSA :	50.19 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) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	4.62
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	3.37
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) :	-3.82
Solubility :	0.0405 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (Ali) :	-3.99
Solubility :	0.0275 mg/ml ; 0.000103 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.8
Solubility :	0.00421 mg/ml ; 0.0000157 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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