Ethyl 3-oxo-3-phenylpropanoate

Introduction

CAS No. :	94-02-0	MDL No. :	MFCD00009196
Formula :	C11H12O3	Boiling Point :	-
Linear Structure Formula :	C6H5C(O)CH2C(O)OC2H5	InChI Key :	GKKZMYDNDDMXSE-UHFFFAOYSA-N
M.W :	192.21	Pubchem ID :	7170
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.34
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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.22 mg/ml ; 0.00635 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.761 mg/ml ; 0.00396 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.112 mg/ml ; 0.000582 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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