2-(4-Benzylmorpholin-2-yl)ethanamine dihydrochloride

Introduction

CAS No. :	1914148-61-0	MDL No. :	MFCD28891350
Formula :	C13H22Cl2N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZYPYEYOBNSJQSG-UHFFFAOYSA-N
M.W :	293.23	Pubchem ID :	102594221
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.67
TPSA :	38.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.186 mg/ml ; 0.000636 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.35 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.179 mg/ml ; 0.00061 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.42

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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