2,6-Dichloro-5-fluoropyridine-3-carboxylic acid

Introduction

CAS No. :	82671-06-5	MDL No. :	MFCD00799517
Formula :	C6H2Cl2FNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LTDGKGCHRNNCAC-UHFFFAOYSA-N
M.W :	209.99	Pubchem ID :	2733659
Synonyms :		Chemical Name :	2,6-Dichloro-5-fluoropyridine-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.17
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) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.231 mg/ml ; 0.0011 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.168 mg/ml ; 0.000802 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.254 mg/ml ; 0.00121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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

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