Diethyl 2-ethoxymalonate

Introduction

CAS No. :	37555-99-0	MDL No. :	MFCD00087125
Formula :	C9H16O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PMIWYGMNGVBLCH-UHFFFAOYSA-N
M.W :	204.22	Pubchem ID :	12196926
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.03
TPSA :	61.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	1.03
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	9.19 mg/ml ; 0.045 mol/l
Class :	Very soluble
Log S (Ali) :	-2.12
Solubility :	1.56 mg/ml ; 0.00766 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.43
Solubility :	7.59 mg/ml ; 0.0372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.25

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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