Ethyl 2-oxo-4-phenylbutanoate

Introduction

CAS No. :	64920-29-2	MDL No. :	MFCD00037533
Formula :	C12H14O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	STPXIOGYOLJXMZ-UHFFFAOYSA-N
M.W :	206.24	Pubchem ID :	562087
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.93
TPSA :	43.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.755 mg/ml ; 0.00366 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.329 mg/ml ; 0.0016 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.64
Solubility :	0.0469 mg/ml ; 0.000228 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:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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