Potassium (2R,4aR,6aR,7S,9R,11aS,11bR)-7-hydroxy-2-(((2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-((3-methyl

Introduction

CAS No. :	102130-43-8	MDL No. :	MFCD00078810
Formula :	C30H44K2O16S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IUCNQFHEWLYECJ-VCQILIGCSA-L
M.W :	802.99	Pubchem ID :	12299879
Synonyms :	Atractyloside (potassium salt);ATR potassium salt;Atractyloside Potassium	Chemical Name :	Potassium (2R,4aR,6aR,7S,9R,11aS,11bR)-7-hydroxy-2-(((2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-((3-methylbutanoyl)oxy)-5-(sulfonatooxy)-4-(sulfooxy)tetrahydro-2H-pyran-2-yl)oxy)-11b-methyl-8-methylenetetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carbox

Physicochemical Properties

Num. heavy atoms :	50
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.87
Num. rotatable bonds :	12
Num. H-bond acceptors :	16.0
Num. H-bond donors :	3.0
Molar Refractivity :	161.76
TPSA :	272.14 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) :	-10.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-17.4
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	-1.6
Consensus Log Po/w :	-3.03

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-4.76
Solubility :	0.0138 mg/ml ; 0.0000172 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.48
Solubility :	0.000266 mg/ml ; 0.000000331 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	182.0 mg/ml ; 0.227 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	8.46

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅱ
GHS Pictogram:

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