Methyl 2,2-dimethyl-3-oxopropanoate

Introduction

CAS No. :	13865-20-8	MDL No. :	MFCD00082184
Formula :	C6H10O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XFKYUMYFILZJGG-UHFFFAOYSA-N
M.W :	130.14	Pubchem ID :	11137194
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.18
TPSA :	43.37 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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.88
Solubility :	17.3 mg/ml ; 0.133 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	8.85 mg/ml ; 0.068 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.69
Solubility :	26.5 mg/ml ; 0.204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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