N-Methoxy-N-methylisobutyramide

Introduction

CAS No. :	113778-69-1	MDL No. :	MFCD11847606
Formula :	C6H13NO2	Boiling Point :	No data available
Linear Structure Formula :	CH(CH3)2CON(CH3)OCH3	InChI Key :	HAWUPFPGLDIOFA-UHFFFAOYSA-N
M.W :	131.17	Pubchem ID :	10866371
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.14
TPSA :	29.54 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	-0.21
Consensus Log Po/w :	0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.97
Solubility :	14.2 mg/ml ; 0.108 mol/l
Class :	Very soluble
Log S (Ali) :	-1.01
Solubility :	12.8 mg/ml ; 0.0973 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.47
Solubility :	44.8 mg/ml ; 0.341 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

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

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