5-Cyano-3-fluoropicolinic acid

Introduction

CAS No. :	1200498-46-9	MDL No. :	MFCD20227459
Formula :	C7H3FN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XFSFTCXJXGULGN-UHFFFAOYSA-N
M.W :	166.11	Pubchem ID :	68254033
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.87
TPSA :	73.98 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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.61
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	-1.28
Log Po/w (SILICOS-IT) :	1.13
Consensus Log Po/w :	0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	5.16 mg/ml ; 0.0311 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	3.68 mg/ml ; 0.0221 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.76
Solubility :	2.91 mg/ml ; 0.0175 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:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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