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

Introduction

CAS No. :	18968-05-3	MDL No. :	MFCD00012354
Formula :	C14H20O10	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SHBHJRVMGYVXKK-XVIXHAIJSA-N
M.W :	348.30	Pubchem ID :	7269409
Synonyms :		Chemical Name :	(2S,3S,4R,5R,6R)-6-(Acetoxymethyl)-3-hydroxytetrahydro-2H-pyran-2,4,5-triyl triacetate

Physicochemical Properties

Num. heavy atoms :	24
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 :	74.68
TPSA :	134.66 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) :	-8.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	0.06
Log Po/w (WLOGP) :	-0.94
Log Po/w (MLOGP) :	-1.07
Log Po/w (SILICOS-IT) :	-0.5
Consensus Log Po/w :	-0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.44
Solubility :	12.6 mg/ml ; 0.036 mol/l
Class :	Very soluble
Log S (Ali) :	-2.44
Solubility :	1.26 mg/ml ; 0.00362 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	0.05
Solubility :	387.0 mg/ml ; 1.11 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.6

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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