4-(2-Bromoethyl)morpholine hydrobromide

Introduction

CAS No. :	42802-94-8	MDL No. :	MFCD00463351
Formula :	C6H13Br2NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UGHOJWLZPSTTKB-UHFFFAOYSA-N
M.W :	274.98	Pubchem ID :	21509544
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	54.65
TPSA :	12.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	1.01 mg/ml ; 0.00369 mol/l
Class :	Soluble
Log S (Ali) :	-1.49
Solubility :	8.81 mg/ml ; 0.0321 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	5.11 mg/ml ; 0.0186 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.17

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

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