N-Methoxy-N-methylpropionamide

Introduction

CAS No. :	104863-65-2	MDL No. :	MFCD09833541
Formula :	C5H11NO2	Boiling Point :	No data available
Linear Structure Formula :	CONCH3OCH3C2H5	InChI Key :	YKVJZSZZQKQJMO-UHFFFAOYSA-N
M.W :	117.15	Pubchem ID :	11344007
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.33
TPSA :	29.54 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	0.24
Log Po/w (WLOGP) :	0.42
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	-0.43
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.52
Solubility :	35.4 mg/ml ; 0.302 mol/l
Class :	Very soluble
Log S (Ali) :	-0.42
Solubility :	44.5 mg/ml ; 0.38 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.42
Solubility :	44.6 mg/ml ; 0.381 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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