3,3-Dimethylmorpholine

Introduction

CAS No. :	59229-63-9	MDL No. :	MFCD09608072
Formula :	C6H13NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HEYGLTRAXBZNAD-UHFFFAOYSA-N
M.W :	115.17	Pubchem ID :	14551849
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 :	36.68
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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	0.04
Log Po/w (WLOGP) :	0.0
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.58
Solubility :	30.3 mg/ml ; 0.263 mol/l
Class :	Very soluble
Log S (Ali) :	-0.04
Solubility :	105.0 mg/ml ; 0.914 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	3.74 mg/ml ; 0.0324 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P210-P240-P241-P242-P243-P260-P264-P270-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	2734
Hazard Statements:	H226-H302-H335-H314	Packing Group:	Ⅱ
GHS Pictogram:

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