Ethyl 4-oxo-4-phenylbut-2-enoate

Introduction

CAS No. :	17450-56-5	MDL No. :	MFCD00011533
Formula :	C12H12O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ACXLBHHUHSJENU-CMDGGOBGSA-N
M.W :	204.22	Pubchem ID :	5369605
Synonyms :		Chemical Name :	Ethyl 4-oxo-4-phenylbut-2-enoate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.68
TPSA :	43.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.691 mg/ml ; 0.00338 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.35 mg/ml ; 0.00172 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.244 mg/ml ; 0.00119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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

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