2-(2-Fluoro-5-methoxypyridin-3-yl)acetic acid

Introduction

CAS No. :	1227564-07-9	MDL No. :	MFCD16611231
Formula :	C8H8FNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RIHRQIJEDITWPD-UHFFFAOYSA-N
M.W :	185.15	Pubchem ID :	56924566
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.23
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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	4.81 mg/ml ; 0.026 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	5.26 mg/ml ; 0.0284 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.14 mg/ml ; 0.00615 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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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