((2S,3R,4S,5R,6R)-3,4,5-Triacetoxy-6-(acetoxymethyl)tetrahydro-2H-pyran-2-thio)(triethylphosphine)go

Introduction

CAS No. :	34031-32-8	MDL No. :	MFCD00080759
Formula :	C20H34AuO9PS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AUJRCFUBUPVWSZ-UHFFFAOYSA-M
M.W :	678.48	Pubchem ID :	24199313
Synonyms :	SKF-39162;NSC 321521;NSC 321521, Ridauragold thiol;Ridaura;SKF-D-39162;Ridauragold thiol	Chemical Name :	((2S,3R,4S,5R,6R)-3,4,5-Triacetoxy-6-(acetoxymethyl)tetrahydro-2H-pyran-2-thio)(triethylphosphine)gold

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	15
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	120.39
TPSA :	166.82 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) :	-9.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0658 mg/ml ; 0.0000968 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.62
Solubility :	0.0162 mg/ml ; 0.0000239 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.247 mg/ml ; 0.000363 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.1

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338-P342+P311	UN#:	2811
Hazard Statements:	H301-H318-H334-H350-H360	Packing Group:	Ⅲ
GHS Pictogram:

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