Diethyl 1,3-acetonedicarboxylate

Introduction

CAS No. :	105-50-0	MDL No. :	MFCD00009200
Formula :	C9H14O5	Boiling Point :	-
Linear Structure Formula :	OC(CH2CO2C2H5)2	InChI Key :	ZSANYRMTSBBUCA-UHFFFAOYSA-N
M.W :	202.20	Pubchem ID :	66045
Synonyms :		Chemical Name :	Diethyl 1,3-acetonedicarboxylate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.15
TPSA :	69.67 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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	0.46
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.02
Solubility :	19.3 mg/ml ; 0.0957 mol/l
Class :	Very soluble
Log S (Ali) :	-1.76
Solubility :	3.5 mg/ml ; 0.0173 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.61
Solubility :	5.01 mg/ml ; 0.0248 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.03

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

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