4-Fluoro-3-methoxyphenylacetic acid

Introduction

CAS No. :	946713-86-6	MDL No. :	MFCD08146650
Formula :	C9H9FO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YNNVYROHVVBVFI-UHFFFAOYSA-N
M.W :	184.16	Pubchem ID :	26188830
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.44
TPSA :	46.53 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) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	4.39 mg/ml ; 0.0238 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	8.26 mg/ml ; 0.0449 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.481 mg/ml ; 0.00261 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-H335	Packing Group:
GHS Pictogram:

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