3-Fluoropicolinic acid

Introduction

CAS No. :	152126-31-3	MDL No. :	MFCD04114108
Formula :	C6H4FNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IRERRSXDWUCFIY-UHFFFAOYSA-N
M.W :	141.10	Pubchem ID :	2762786
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	31.15
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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	-0.69
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	3.52 mg/ml ; 0.0249 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	5.06 mg/ml ; 0.0358 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	3.15 mg/ml ; 0.0223 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

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

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