2-((2,6-Dimethylphenyl)amino)-N,N-diethyl-2-oxoethan-1-amine oxide

Introduction

CAS No. :	2903-45-9	MDL No. :	MFCD22125322
Formula :	C14H22N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YDVXPJXUHRROBA-UHFFFAOYSA-N
M.W :	250.34	Pubchem ID :	3036923
Synonyms :		Chemical Name :	2-((2,6-Dimethylphenyl)amino)-N,N-diethyl-2-oxoethan-1-amine oxide

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.18
TPSA :	58.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.281 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.064 mg/ml ; 0.000256 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.65
Solubility :	0.00564 mg/ml ; 0.0000225 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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