2,2,4,4,6,6-Hexamethyl-1,3,5,2,4,6-trioxatrisilinane

Introduction

CAS No. :	541-05-9	MDL No. :	MFCD00005943
Formula :	C6H18O3Si3	Boiling Point :	-
Linear Structure Formula :	{(CH3)2SiO}3	InChI Key :	HTDJPCNNEPUOOQ-UHFFFAOYSA-N
M.W :	222.46	Pubchem ID :	10914
Synonyms :		Chemical Name :	2,2,4,4,6,6-Hexamethyl-1,3,5,2,4,6-trioxatrisilinane

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.7
TPSA :	27.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.39
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	-0.67
Log Po/w (SILICOS-IT) :	-2.08
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.168 mg/ml ; 0.000755 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.12 mg/ml ; 0.000541 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.74
Solubility :	4.07 mg/ml ; 0.0183 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.34

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P240-P241-P264-P280-P305+P351+P338+P337+P313	UN#:	1325
Hazard Statements:	H228-H320	Packing Group:	Ⅱ
GHS Pictogram:

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