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

Introduction

CAS No. :	10034-20-5	MDL No. :	MFCD01075204
Formula :	C14H22ClNO9	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	383.78	Pubchem ID :	-
Synonyms :		Chemical Name :	(2S,3R,4R,5S,6R)-6-(Acetoxymethyl)-3-aminotetrahydro-2H-pyran-2,4,5-triyl triacetate hydrochloride

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	9
Num. H-bond acceptors :	10.0
Num. H-bond donors :	1.0
Molar Refractivity :	83.2
TPSA :	140.45 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	-0.17
Log Po/w (MLOGP) :	-0.82
Log Po/w (SILICOS-IT) :	-0.74
Consensus Log Po/w :	-0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	3.81 mg/ml ; 0.00992 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.289 mg/ml ; 0.000753 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.17
Solubility :	259.0 mg/ml ; 0.675 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.74

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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