Dimethyl 2,2-dimethylmalonate

Introduction

CAS No. :	6065-54-9	MDL No. :	MFCD09833516
Formula :	C7H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CAFVGIPKHPBMJS-UHFFFAOYSA-N
M.W :	160.17	Pubchem ID :	138651
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.07
TPSA :	52.6 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	0.44
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	9.15 mg/ml ; 0.0571 mol/l
Class :	Very soluble
Log S (Ali) :	-1.77
Solubility :	2.74 mg/ml ; 0.0171 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.84
Solubility :	22.9 mg/ml ; 0.143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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