Ethyl 2-(4-hydroxyphenyl)-2-oxoacetate

Introduction

CAS No. :	70080-54-5	MDL No. :	MFCD20260326
Formula :	C10H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DZSXZYDBNQVSMU-UHFFFAOYSA-N
M.W :	194.18	Pubchem ID :	11715332
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.56
TPSA :	63.6 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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	1.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.38 mg/ml ; 0.00709 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.466 mg/ml ; 0.0024 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.26
Solubility :	1.08 mg/ml ; 0.00555 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

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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