(S)-Ethyl 2-ethoxy-3-(4-hydroxyphenyl)propanoate

Introduction

CAS No. :	222555-06-8	MDL No. :	MFCD06796580
Formula :	C13H18O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NEJJCKFYYBEQRQ-LBPRGKRZSA-N
M.W :	238.28	Pubchem ID :	9816147
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.64
TPSA :	55.76 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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	1.19 mg/ml ; 0.005 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.506 mg/ml ; 0.00212 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.3
Solubility :	0.121 mg/ml ; 0.000506 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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