7529-22-8 4-Methylmorpholine 4-oxide

Introduction

CAS No. :	7529-22-8	MDL No. :	MFCD00005947
Formula :	C5H11NO2	Boiling Point :	-
Linear Structure Formula :	O(CH2)4NOCH3	InChI Key :	LFTLOKWAGJYHHR-UHFFFAOYSA-N
M.W :	117.15	Pubchem ID :	82029
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.3
TPSA :	38.66 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) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.49
Log Po/w (XLOGP3) :	-0.58
Log Po/w (WLOGP) :	-0.42
Log Po/w (MLOGP) :	-2.07
Log Po/w (SILICOS-IT) :	-0.06
Consensus Log Po/w :	-0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.2
Solubility :	73.8 mg/ml ; 0.63 mol/l
Class :	Very soluble
Log S (Ali) :	0.24
Solubility :	203.0 mg/ml ; 1.73 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.55
Solubility :	33.4 mg/ml ; 0.285 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P201-P202-P210-P240-P241-P280-P308+P313-P370+P378-P405-P501	UN#:	1325
Hazard Statements:	H228-H361	Packing Group:	Ⅱ
GHS Pictogram:

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