(S)-2-(Methoxymethyl)morpholine hydrochloride

Introduction

CAS No. :	141196-38-5	MDL No. :	MFCD16294688
Formula :	C6H14ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NBPHWKGEMABLPV-RGMNGODLSA-N
M.W :	167.63	Pubchem ID :	53338717
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	44.69
TPSA :	30.49 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) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.14
Log Po/w (WLOGP) :	0.04
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.84
Solubility :	24.5 mg/ml ; 0.146 mol/l
Class :	Very soluble
Log S (Ali) :	-0.34
Solubility :	77.2 mg/ml ; 0.461 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.05
Solubility :	15.0 mg/ml ; 0.0897 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

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

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