Ethyl 2-Acetyl-4-phenylbutanoate

Introduction

CAS No. :	5337-63-3	MDL No. :	MFCD22374908
Formula :	C14H18O3	Boiling Point :	-
Linear Structure Formula :	C2H4C6H5C6H9O3	InChI Key :	GPRDAMCHHGGJNX-UHFFFAOYSA-N
M.W :	234.29	Pubchem ID :	219459
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.54
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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.389 mg/ml ; 0.00166 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.134 mg/ml ; 0.000571 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.08
Solubility :	0.0195 mg/ml ; 0.0000832 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

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

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