(2R,3R,4S,5R,6S)-2-(Acetoxymethyl)-6-(ethylthio)tetrahydro-2H-pyran-3,4,5-triyl triacetate

Introduction

CAS No. :	52645-73-5	MDL No. :	MFCD04114310
Formula :	C16H24O9S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	392.42	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	11
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.73
TPSA :	139.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	0.82
Log Po/w (MLOGP) :	0.2
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.867 mg/ml ; 0.00221 mol/l
Class :	Soluble
Log S (Ali) :	-4.31
Solubility :	0.0191 mg/ml ; 0.0000488 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.4
Solubility :	15.7 mg/ml ; 0.04 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.35

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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