Methyl 4-acetamido-2-ethoxybenzoate

Introduction

CAS No. :	59-06-3	MDL No. :	MFCD00075809
Formula :	C12H15NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GOVWOKSKFSBNGD-UHFFFAOYSA-N
M.W :	237.25	Pubchem ID :	6034
Synonyms :	Ethyl pabate	Chemical Name :	Methyl 4-acetamido-2-ethoxybenzoate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.33
TPSA :	64.63 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	1.42
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	2.9 mg/ml ; 0.0122 mol/l
Class :	Very soluble
Log S (Ali) :	-2.12
Solubility :	1.79 mg/ml ; 0.00754 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.0942 mg/ml ; 0.000397 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

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

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