(2S,6S)-2,6-Dimethylmorpholine

Introduction

CAS No. :	276252-73-4	MDL No. :	MFCD18250271
Formula :	C6H13NO	Boiling Point :	-
Linear Structure Formula :	C4NOH7(CH3)2	InChI Key :	HNVIQLPOGUDBSU-WDSKDSINSA-N
M.W :	115.17	Pubchem ID :	641501
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 :	1.0
Molar Refractivity :	36.64
TPSA :	21.26 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	0.29
Log Po/w (WLOGP) :	0.0
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.74
Solubility :	21.1 mg/ml ; 0.183 mol/l
Class :	Very soluble
Log S (Ali) :	-0.3
Solubility :	57.9 mg/ml ; 0.503 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.04
Solubility :	10.5 mg/ml ; 0.0914 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

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

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