Diethyl 2-ethylidenemalonate

Introduction

CAS No. :	1462-12-0	MDL No. :	MFCD00009145
Formula :	C9H14O4	Boiling Point :	-
Linear Structure Formula :	CH3CHC(COOC2H5)2	InChI Key :	LBBAWVLUOZVYCC-UHFFFAOYSA-N
M.W :	186.21	Pubchem ID :	73831
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.56
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.47
TPSA :	52.6 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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	3.11 mg/ml ; 0.0167 mol/l
Class :	Very soluble
Log S (Ali) :	-2.6
Solubility :	0.472 mg/ml ; 0.00253 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	8.89 mg/ml ; 0.0478 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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