Ethyl 3-(3,4-dimethoxyphenyl)-3-oxopropanoate

Introduction

CAS No. :	4687-37-0	MDL No. :	MFCD03424826
Formula :	C13H16O5	Boiling Point :	No data available
Linear Structure Formula :	H2C3O2(C6H5C2H4O2)OCH3CH2	InChI Key :	BHSYONGONOKNAI-UHFFFAOYSA-N
M.W :	252.26	Pubchem ID :	2758465
Synonyms :

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 :	0.0
Molar Refractivity :	65.33
TPSA :	61.83 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) :	2.53
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.979 mg/ml ; 0.00388 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.346 mg/ml ; 0.00137 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.49
Solubility :	0.0811 mg/ml ; 0.000321 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.1

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

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