Dimethyl acetone-1,3-dicarboxylate

Introduction

CAS No. :	1830-54-2	MDL No. :	MFCD00008462
Formula :	C7H10O5	Boiling Point :	-
Linear Structure Formula :	CH3OC(O)CH2C(O)CH2C(O)OCH3	InChI Key :	RNJOKCPFLQMDEC-UHFFFAOYSA-N
M.W :	174.15	Pubchem ID :	74591
Synonyms :	Dimethyl-3-oxoglutarate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.53
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) :	-7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	-0.01
Log Po/w (WLOGP) :	-0.32
Log Po/w (MLOGP) :	-0.33
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.52
Solubility :	52.9 mg/ml ; 0.304 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	17.3 mg/ml ; 0.0991 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.79
Solubility :	28.4 mg/ml ; 0.163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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