Ethyl 2-phenylacrylate

Introduction

CAS No. :	22286-82-4	MDL No. :	MFCD00026862
Formula :	C11H12O2	Boiling Point :	-
Linear Structure Formula :	CH2C(C6H5)CO2C2H5	InChI Key :	BOIWYTYYWPXGAT-UHFFFAOYSA-N
M.W :	176.21	Pubchem ID :	89651
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.24
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) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.338 mg/ml ; 0.00192 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.214 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.32
Solubility :	0.0841 mg/ml ; 0.000478 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

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

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