Methyl 5-fluoro-2-(2-methoxy-2-oxoethyl)benzoate

Introduction

CAS No. :	2326068-11-3	MDL No. :	MFCD31714491
Formula :	C11H11FO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MFNMAVPCIBTFRK-UHFFFAOYSA-N
M.W :	226.20	Pubchem ID :	137795625
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.54
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.31 mg/ml ; 0.00581 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	0.946 mg/ml ; 0.00418 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.13 mg/ml ; 0.000573 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

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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