157791-21-4 (2R)-2-(Methoxymethyl)morpholine

Introduction

CAS No. :	157791-21-4	MDL No. :	MFCD16294692
Formula :	C6H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZPELJYYPPKJKBE-ZCFIWIBFSA-N
M.W :	131.17	Pubchem ID :	10261123
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.73
TPSA :	30.49 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	-0.66
Log Po/w (WLOGP) :	-0.76
Log Po/w (MLOGP) :	-0.67
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.11
Solubility :	103.0 mg/ml ; 0.784 mol/l
Class :	Very soluble
Log S (Ali) :	0.49
Solubility :	409.0 mg/ml ; 3.11 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.05
Solubility :	11.8 mg/ml ; 0.0897 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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