3-Morpholinopropan-1-amine

Introduction

CAS No. :	123-00-2	MDL No. :	MFCD00006184
Formula :	C7H16N2O	Boiling Point :	No data available
Linear Structure Formula :	C4H8ONCH2CH2CH2NH2	InChI Key :	UIKUBYKUYUSRSM-UHFFFAOYSA-N
M.W :	144.21	Pubchem ID :	61055
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.25
TPSA :	38.49 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	-0.69
Log Po/w (WLOGP) :	-0.71
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.1
Solubility :	114.0 mg/ml ; 0.792 mol/l
Class :	Very soluble
Log S (Ali) :	0.36
Solubility :	328.0 mg/ml ; 2.27 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	18.2 mg/ml ; 0.126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	2735
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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