(R)-tert-Butyl 2-(bromomethyl)morpholine-4-carboxylate

Introduction

CAS No. :	919286-58-1	MDL No. :	MFCD20489338
Formula :	C10H18BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RLXCSEPIBOWMOJ-QMMMGPOBSA-N
M.W :	280.16	Pubchem ID :	69389434
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.55
TPSA :	38.77 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	1.42 mg/ml ; 0.00506 mol/l
Class :	Soluble
Log S (Ali) :	-1.98
Solubility :	2.91 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	2.87 mg/ml ; 0.0103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.42

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

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