2-Ethoxy-4-formylphenyl acetate

Introduction

CAS No. :	72207-94-4	MDL No. :	MFCD01666413
Formula :	C11H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XRZFVPCFHPIMAD-UHFFFAOYSA-N
M.W :	208.21	Pubchem ID :	155708
Synonyms :		Chemical Name :	2-Ethoxy-4-formylphenyl acetate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.63
TPSA :	52.6 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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	2.15 mg/ml ; 0.0103 mol/l
Class :	Very soluble
Log S (Ali) :	-2.12
Solubility :	1.58 mg/ml ; 0.0076 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.228 mg/ml ; 0.00109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317-H319	Packing Group:	N/A
GHS Pictogram:

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