N,N-Dimethyl-3-oxobutanamide

Introduction

CAS No. :	2044-64-6	MDL No. :	MFCD00038243
Formula :	C6H11NO2	Boiling Point :	-
Linear Structure Formula :	CH3COCH2CON(CH3)2	InChI Key :	YPEWWOUWRRQBAX-UHFFFAOYSA-N
M.W :	129.16	Pubchem ID :	16278
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.25
TPSA :	37.38 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) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	-0.42
Log Po/w (WLOGP) :	0.05
Log Po/w (MLOGP) :	-0.12
Log Po/w (SILICOS-IT) :	-0.04
Consensus Log Po/w :	0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.18
Solubility :	85.7 mg/ml ; 0.663 mol/l
Class :	Very soluble
Log S (Ali) :	0.1
Solubility :	162.0 mg/ml ; 1.26 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	29.5 mg/ml ; 0.228 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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