2038-05-3 N-Benzyl-2-morpholinoethanamine

Introduction

CAS No. :	2038-05-3	MDL No. :	MFCD07364927
Formula :	C13H20N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MSFAUJOUPQMLNF-UHFFFAOYSA-N
M.W :	220.31	Pubchem ID :	4719951
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.83
TPSA :	24.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
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) :	2.75
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	3.9 mg/ml ; 0.0177 mol/l
Class :	Very soluble
Log S (Ali) :	-1.05
Solubility :	19.6 mg/ml ; 0.0888 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0307 mg/ml ; 0.000139 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine