tert-Butyl methyl malonate

Introduction

CAS No. :	42726-73-8	MDL No. :	MFCD00042856
Formula :	C8H14O4	Boiling Point :	-
Linear Structure Formula :	CH2(CO2C4H9)CO2CH3	InChI Key :	XPSYZCWYRWHVCC-UHFFFAOYSA-N
M.W :	174.19	Pubchem ID :	2733872
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.18
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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	0.85
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.3
Solubility :	8.82 mg/ml ; 0.0506 mol/l
Class :	Very soluble
Log S (Ali) :	-1.82
Solubility :	2.65 mg/ml ; 0.0152 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.26
Solubility :	9.64 mg/ml ; 0.0553 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:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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