1-(3-Ethoxy-4-fluorophenyl)ethanone

Introduction

CAS No. :	1378655-34-5	MDL No. :	MFCD18375404
Formula :	C10H11FO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HIFWTXUOIHNESR-UHFFFAOYSA-N
M.W :	182.19	Pubchem ID :	91656300
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.89
TPSA :	26.3 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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.728 mg/ml ; 0.004 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	1.1 mg/ml ; 0.00602 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.54
Solubility :	0.0521 mg/ml ; 0.000286 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

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

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