2,3,4,6-Tetra-O-(trimethylsilyl)-D-glucono-delta-lactone

Introduction

CAS No. :	32384-65-9	MDL No. :	MFCD22665922
Formula :	C18H42O6Si4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VNGTZLYNGGLPIZ-WCXIOVBPSA-N
M.W :	466.86	Pubchem ID :	10994280
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	123.62
TPSA :	63.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.83
Log Po/w (XLOGP3) :	5.26
Log Po/w (WLOGP) :	4.42
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	-2.33
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.45
Solubility :	0.00164 mg/ml ; 0.00000351 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.34
Solubility :	0.000215 mg/ml ; 0.00000046 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.26
Solubility :	0.0255 mg/ml ; 0.0000546 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.07

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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