Diethyl 2-methyl-3-oxosuccinate

Introduction

CAS No. :	759-65-9	MDL No. :	MFCD00009163
Formula :	C9H14O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OQOCQBJWOCRPQY-UHFFFAOYSA-N
M.W :	202.20	Pubchem ID :	97750
Synonyms :		Chemical Name :	Diethyl 2-methyl-3-oxosuccinate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	7
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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	0.32
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	6.96 mg/ml ; 0.0344 mol/l
Class :	Very soluble
Log S (Ali) :	-2.38
Solubility :	0.835 mg/ml ; 0.00413 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	11.8 mg/ml ; 0.0585 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

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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