Ethyl 3-(4-fluorophenyl)-3-oxopropanoate

Introduction

CAS No. :	1999-00-4	MDL No. :	MFCD03093631
Formula :	C11H11FO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SJUXLKYJKQBZLM-UHFFFAOYSA-N
M.W :	210.20	Pubchem ID :	2758844
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.3
TPSA :	43.37 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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.938 mg/ml ; 0.00446 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.655 mg/ml ; 0.00312 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0638 mg/ml ; 0.000303 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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