(1S,4S)-2-Oxa-5-azabicyclo[2.2.1]heptan-3-one methanesulfonate

Introduction

CAS No. :	769167-53-5	MDL No. :	MFCD16295182
Formula :	C6H11NO5S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GEZDOTKDUXCCGP-MMALYQPHSA-N
M.W :	209.22	Pubchem ID :	16086673
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	0
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.38
TPSA :	101.08 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) :	-10.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.46
Log Po/w (XLOGP3) :	-3.44
Log Po/w (WLOGP) :	-0.52
Log Po/w (MLOGP) :	-1.07
Log Po/w (SILICOS-IT) :	0.61
Consensus Log Po/w :	-0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.03
Solubility :	2240.0 mg/ml ; 10.7 mol/l
Class :	Highly soluble
Log S (Ali) :	1.9
Solubility :	16500.0 mg/ml ; 78.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.42
Solubility :	79.2 mg/ml ; 0.378 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.28

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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