Octamethyl-POSS

Introduction

CAS No. :	17865-85-9	MDL No. :	MFCD02683561
Formula :	C8H24O12Si8	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SOQGBGSEJYZNPS-UHFFFAOYSA-N
M.W :	536.95	Pubchem ID :	519486
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	12.0
Num. H-bond donors :	0.0
Molar Refractivity :	105.96
TPSA :	110.76 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.31
Log Po/w (XLOGP3) :	4.4
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	-7.13
Log Po/w (SILICOS-IT) :	-10.59
Consensus Log Po/w :	-1.44

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-5.94
Solubility :	0.000615 mg/ml ; 0.00000115 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.44
Solubility :	0.000194 mg/ml ; 0.000000361 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-0.44
Solubility :	195.0 mg/ml ; 0.363 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	7.78

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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