2038-03-1 2-Morpholinoethanamine

Introduction

CAS No. :	2038-03-1	MDL No. :	MFCD00006182
Formula :	C6H14N2O	Boiling Point :	-
Linear Structure Formula :	(C4H8NO)CH2CH2NH2	InChI Key :	RWIVICVCHVMHMU-UHFFFAOYSA-N
M.W :	130.19	Pubchem ID :	408285
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 :	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) :	-7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	-1.05
Log Po/w (WLOGP) :	-1.1
Log Po/w (MLOGP) :	-0.67
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	-0.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.15
Solubility :	182.0 mg/ml ; 1.4 mol/l
Class :	Highly soluble
Log S (Ali) :	0.73
Solubility :	699.0 mg/ml ; 5.37 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.48
Solubility :	43.2 mg/ml ; 0.332 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P272-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P333+P313-P362+P364-P405-P501	UN#:	3259
Hazard Statements:	H302-H314-H317	Packing Group:	Ⅱ
GHS Pictogram:

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