6-(Trifluoromethyl)pyridine-2,3-dicarboxylic acid

Introduction

CAS No. :	90376-94-6	MDL No. :	MFCD22576273
Formula :	C8H4F3NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LXJKAVDDRGVIQD-UHFFFAOYSA-N
M.W :	235.12	Pubchem ID :	13730711
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.16
TPSA :	87.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.55
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.83 mg/ml ; 0.0078 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.601 mg/ml ; 0.00256 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	5.07 mg/ml ; 0.0216 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338-P280	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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