Ethyl 3-(3,4-dihydroxyphenyl)acrylate

Introduction

CAS No. :	102-37-4	MDL No. :	MFCD00045754
Formula :	C11H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WDKYDMULARNCIS-GQCTYLIASA-N
M.W :	208.21	Pubchem ID :	5317238
Synonyms :		Chemical Name :	Ethyl 3-(3,4-dihydroxyphenyl)acrylate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.29
TPSA :	66.76 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) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.349 mg/ml ; 0.00168 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.0511 mg/ml ; 0.000246 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.82
Solubility :	3.12 mg/ml ; 0.015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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