(2S,3S,4S,5R,6R)-6-(Acetoxymethyl)-3-(((trifluoromethyl)sulfonyl)oxy)tetrahydro-2H-pyran-2,4,5-triyl

Introduction

CAS No. :	92051-23-5	MDL No. :	MFCD00012353
Formula :	C15H19F3O12S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OIBDVHSTOUGZTJ-PEBLQZBPSA-N
M.W :	480.36	Pubchem ID :	11113597
Synonyms :		Chemical Name :	(2S,3S,4S,5R,6R)-6-(Acetoxymethyl)-3-(((trifluoromethyl)sulfonyl)oxy)tetrahydro-2H-pyran-2,4,5-triyl triacetate

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	12
Num. H-bond acceptors :	15.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.57
TPSA :	166.18 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	-0.1
Log Po/w (SILICOS-IT) :	-0.33
Consensus Log Po/w :	1.21

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.62 mg/ml ; 0.00129 mol/l
Class :	Soluble
Log S (Ali) :	-4.46
Solubility :	0.0166 mg/ml ; 0.0000345 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-0.96
Solubility :	52.3 mg/ml ; 0.109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.24

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501	UN#:	3077
Hazard Statements:	H302-H315-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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