(4-Methylmorpholin-2-yl)methanamine

Introduction

CAS No. :	141814-57-5	MDL No. :	MFCD03990582
Formula :	C6H14N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SOBFKNVNVLNAJQ-UHFFFAOYSA-N
M.W :	130.19	Pubchem ID :	3922133
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.45
TPSA :	38.49 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) :	-7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	-0.98
Log Po/w (WLOGP) :	-1.11
Log Po/w (MLOGP) :	-0.67
Log Po/w (SILICOS-IT) :	-0.01
Consensus Log Po/w :	-0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.04
Solubility :	142.0 mg/ml ; 1.09 mol/l
Class :	Highly soluble
Log S (Ali) :	0.66
Solubility :	592.0 mg/ml ; 4.54 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.23
Solubility :	76.5 mg/ml ; 0.587 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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

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