4-(2-Bromoethyl)morpholine

Introduction

CAS No. :	89583-07-3	MDL No. :	MFCD07776157
Formula :	C6H12BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CVMXEDZZSWLXPB-UHFFFAOYSA-N
M.W :	194.07	Pubchem ID :	1502101
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.61
TPSA :	12.47 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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	0.33
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	9.27 mg/ml ; 0.0478 mol/l
Class :	Very soluble
Log S (Ali) :	-0.49
Solubility :	63.2 mg/ml ; 0.325 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	3.61 mg/ml ; 0.0186 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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