4-(Difluoromethyl)picolinic acid

Introduction

CAS No. :	1256804-49-5	MDL No. :	MFCD18256210
Formula :	C7H5F2NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LBKZMIRLIORABF-UHFFFAOYSA-N
M.W :	173.12	Pubchem ID :	84766357
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.26
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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.66
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	1.77 mg/ml ; 0.0103 mol/l
Class :	Very soluble
Log S (Ali) :	-1.99
Solubility :	1.79 mg/ml ; 0.0103 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	1.73 mg/ml ; 0.00998 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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