Methyl 5-fluoro-2,6-dihydroxynicotinate

Introduction

CAS No. :	148874-68-4	MDL No. :	MFCD27996650
Formula :	C7H6FNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZSFQAJJFUBORSF-UHFFFAOYSA-N
M.W :	187.13	Pubchem ID :	135492983
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.52
TPSA :	79.65 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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	0.7
Consensus Log Po/w :	0.91

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	1.73 mg/ml ; 0.00923 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	0.489 mg/ml ; 0.00261 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	11.0 mg/ml ; 0.0586 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

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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