1,1,1,3,3,3-Hexaethyldisiloxane

Introduction

CAS No. :	994-49-0	MDL No. :	MFCD00026693
Formula :	C12H30OSi2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WILBTFWIBAOWLN-UHFFFAOYSA-N
M.W :	246.54	Pubchem ID :	70442
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.62
TPSA :	9.23 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) :	-3.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.91
Log Po/w (XLOGP3) :	6.09
Log Po/w (WLOGP) :	5.01
Log Po/w (MLOGP) :	3.41
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	3.93

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.68
Solubility :	0.00518 mg/ml ; 0.000021 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.06
Solubility :	0.000212 mg/ml ; 0.000000862 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.59
Solubility :	0.00638 mg/ml ; 0.0000259 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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