2-((2S,3R,4S)-5-(Methoxycarbonyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-

Introduction

CAS No. :	58822-47-2	MDL No. :	MFCD20260822
Formula :	C17H24O11	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MQLSOVRLZHTATK-PEYNGXJCSA-N
M.W :	404.37	Pubchem ID :	162868
Synonyms :		Chemical Name :	2-((2S,3R,4S)-5-(Methoxycarbonyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-vinyl-3,4-dihydro-2H-pyran-4-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.65
Num. rotatable bonds :	8
Num. H-bond acceptors :	11.0
Num. H-bond donors :	5.0
Molar Refractivity :	89.62
TPSA :	172.21 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	-1.56
Log Po/w (WLOGP) :	-1.89
Log Po/w (MLOGP) :	-2.3
Log Po/w (SILICOS-IT) :	-1.77
Consensus Log Po/w :	-1.01

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-0.84
Solubility :	59.0 mg/ml ; 0.146 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	11.4 mg/ml ; 0.0283 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.89
Solubility :	31400.0 mg/ml ; 77.6 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.81

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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