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

Introduction

CAS No. :	7362-39-2	MDL No. :	MFCD00210460
Formula :	C11H12O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	192.21	Pubchem ID :	-
Synonyms :	Ethyl (E)-p-hydroxycinnamate;Ethyl trans-4-hydroxycinnamate	Chemical Name :	(E)-Ethyl 3-(4-Hydroxyphenyl)acrylate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.26
TPSA :	46.53 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) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.348 mg/ml ; 0.00181 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.106 mg/ml ; 0.000553 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.772 mg/ml ; 0.00402 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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