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

Introduction

CAS No. :	4046-02-0	MDL No. :	MFCD00009190
Formula :	C12H14O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ATJVZXXHKSYELS-FNORWQNLSA-N
M.W :	222.24	Pubchem ID :	736681
Synonyms :	Ferulic Acid ethyl ester;Ethyl 4'-hydroxy-3'-methoxycinnamate;NSC 14879;BBR 3222;Ethyl 3-(4-hydroxy-3-methoxyphenyl)acrylate	Chemical Name :	Ethyl 3-(4-hydroxy-3-methoxyphenyl)acrylate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.75
TPSA :	55.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.624 mg/ml ; 0.00281 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.22 mg/ml ; 0.000988 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.657 mg/ml ; 0.00296 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

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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