Ethyl 2-(4-fluorophenyl)acetate

Introduction

CAS No. :	587-88-2	MDL No. :	MFCD08235152
Formula :	C10H11FO2	Boiling Point :	No data available
Linear Structure Formula :	FC6H4CH2COOC2H5	InChI Key :	VMWJHHAOVXQCLE-UHFFFAOYSA-N
M.W :	182.19	Pubchem ID :	3013910
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.07
TPSA :	26.3 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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.518 mg/ml ; 0.00284 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.487 mg/ml ; 0.00267 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.56
Solubility :	0.0499 mg/ml ; 0.000274 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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