Dimethyl 2,2-diisobutylmalonate

Introduction

CAS No. :	1229311-50-5	MDL No. :	MFCD28130142
Formula :	C13H24O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VMSDGXIKDYLSHB-UHFFFAOYSA-N
M.W :	244.33	Pubchem ID :	20512149
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.91
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.13
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.274 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (Ali) :	-4.15
Solubility :	0.0172 mg/ml ; 0.0000703 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.7 mg/ml ; 0.00286 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.36

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

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