2-(3-Ethoxy-4-(ethoxycarbonyl)phenyl)acetic acid

Introduction

CAS No. :	99469-99-5	MDL No. :	MFCD08704233
Formula :	C13H16O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OTGSESBEJUHCES-UHFFFAOYSA-N
M.W :	252.26	Pubchem ID :	10131212
Synonyms :		Chemical Name :	2-(3-Ethoxy-4-(ethoxycarbonyl)phenyl)acetic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.37
TPSA :	72.83 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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	2.08

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.979 mg/ml ; 0.00388 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.203 mg/ml ; 0.000806 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.161 mg/ml ; 0.000638 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.24

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

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