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

Introduction

CAS No. :	3006-60-8	MDL No. :	MFCD00214297
Formula :	C16H23NO10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OVPIZHVSWNOZMN-IBEHDNSVSA-N
M.W :	389.36	Pubchem ID :	6547253
Synonyms :		Chemical Name :	(2S,3R,4R,5R,6R)-3-Acetamido-6-(acetoxymethyl)tetrahydro-2H-pyran-2,4,5-triyl triacetate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.69
Num. rotatable bonds :	11
Num. H-bond acceptors :	10.0
Num. H-bond donors :	1.0
Molar Refractivity :	86.14
TPSA :	143.53 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) :	-8.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	0.05
Log Po/w (WLOGP) :	-0.79
Log Po/w (MLOGP) :	-1.01
Log Po/w (SILICOS-IT) :	-0.29
Consensus Log Po/w :	0.13

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	10.7 mg/ml ; 0.0276 mol/l
Class :	Very soluble
Log S (Ali) :	-2.62
Solubility :	0.94 mg/ml ; 0.00241 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.89
Solubility :	50.6 mg/ml ; 0.13 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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