Ethyl 3-(3,5-difluorophenyl)-3-oxopropanoate

Introduction

CAS No. :	359424-42-3	MDL No. :	MFCD07783525
Formula :	C11H10F2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SJQAWRHMPXRCRM-UHFFFAOYSA-N
M.W :	228.19	Pubchem ID :	13550003
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 :	52.26
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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	2.94
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.711 mg/ml ; 0.00312 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.56 mg/ml ; 0.00245 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.8
Solubility :	0.0363 mg/ml ; 0.000159 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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