Ethyl 3-phenylbut-2-enoate

Introduction

CAS No. :	945-93-7	MDL No. :	MFCD00053762
Formula :	C12H14O2	Boiling Point :	No data available
Linear Structure Formula :	CH3CH2OC(O)CHC(CH3)C6H5	InChI Key :	BSXHSWOMMFBMLL-MDZDMXLPSA-N
M.W :	190.24	Pubchem ID :	5354836
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.05
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	2.77
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.157 mg/ml ; 0.000827 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.0734 mg/ml ; 0.000386 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.0834 mg/ml ; 0.000439 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

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

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