4-Ethoxy-3-methoxyphenylacetic acid

Introduction

CAS No. :	120-13-8	MDL No. :	MFCD00016831
Formula :	C11H14O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XVNXRPVJRCYHEW-UHFFFAOYSA-N
M.W :	210.23	Pubchem ID :	67112
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.78
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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.56 mg/ml ; 0.00741 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.831 mg/ml ; 0.00395 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.302 mg/ml ; 0.00144 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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