6-(Difluoromethoxy)nicotinic acid

Introduction

CAS No. :	1211535-62-4	MDL No. :	MFCD18258473
Formula :	C7H5F2NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CEXGVODHXUFPML-UHFFFAOYSA-N
M.W :	189.12	Pubchem ID :	71303865
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.79
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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	-0.62
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	1.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	1.24 mg/ml ; 0.00656 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.611 mg/ml ; 0.00323 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.75
Solubility :	3.38 mg/ml ; 0.0179 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:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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