Diethyl 2-methylmalonate

Introduction

CAS No. :	609-08-5	MDL No. :	MFCD00009162
Formula :	C8H14O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UPQZOUHVTJNGFK-UHFFFAOYSA-N
M.W :	174.19	Pubchem ID :	11857
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.14
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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	0.75
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	1.0
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	6.45 mg/ml ; 0.0371 mol/l
Class :	Very soluble
Log S (Ali) :	-2.15
Solubility :	1.23 mg/ml ; 0.00708 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.27
Solubility :	9.25 mg/ml ; 0.0531 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:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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