87-13-8|Diethyl 2-(ethoxymethylene)malonate

Introduction

CAS No. :	87-13-8	MDL No. :	MFCD00009148
Formula :	C10H16O5	Boiling Point :	No data available
Linear Structure Formula :	C2H5O2CC(CHOC2H5)CO2C2H5	InChI Key :	LTMHNWPUDSTBKD-UHFFFAOYSA-N
M.W :	216.23	Pubchem ID :	6871
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.36
TPSA :	61.83 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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	5.54 mg/ml ; 0.0256 mol/l
Class :	Very soluble
Log S (Ali) :	-2.4
Solubility :	0.869 mg/ml ; 0.00402 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	7.28 mg/ml ; 0.0337 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	5.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.69

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

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