1,1,1,3,5,5,5-Heptamethyltrisiloxane

Introduction

CAS No. :	1873-88-7	MDL No. :	MFCD00048000
Formula :	C7H22O2Si3	Boiling Point :	-
Linear Structure Formula :	(CH3)3SiOSiH(CH3)OSi(CH3)3	InChI Key :	SWGZAKPJNWCPRY-UHFFFAOYSA-N
M.W :	222.50	Pubchem ID :	6327366
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.87
TPSA :	18.46 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) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.57
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	-2.54
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.165 mg/ml ; 0.000743 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.0674 mg/ml ; 0.000303 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.39
Solubility :	0.904 mg/ml ; 0.00406 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.28

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P302+P352-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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