(E)-Ethyl 3-(4-methoxyphenyl)acrylate

Introduction

CAS No. :	24393-56-4	MDL No. :	MFCD00026906
Formula :	C12H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DHNGCHLFKUPGPX-RMKNXTFCSA-N
M.W :	206.24	Pubchem ID :	5281783
Synonyms :	EPMC;4-Methoxycinnamic Acid Ethyl Ester;Ethyl para-methoxycinnamate;Ethyl methoxycinnamate;Ethyl p-methoxycinnamate;Ethyl 4-Methoxycinnamate	Chemical Name :	(E)-Ethyl 3-(4-methoxyphenyl)acrylate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.73
TPSA :	35.53 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) :	-5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	3.15
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.176 mg/ml ; 0.000853 mol/l
Class :	Soluble
Log S (Ali) :	-3.57
Solubility :	0.056 mg/ml ; 0.000272 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.163 mg/ml ; 0.000791 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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