1,3-Bis(2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl)-1,1,3,3-tetramethyldisiloxane

Introduction

CAS No. :	18724-32-8	MDL No. :	MFCD03262840
Formula :	C20H38O3Si2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UQOXIKVRXYCUMT-UHFFFAOYSA-N
M.W :	382.68	Pubchem ID :	11068996
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	108.79
TPSA :	34.29 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) :	-4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.98
Log Po/w (XLOGP3) :	5.34
Log Po/w (WLOGP) :	5.33
Log Po/w (MLOGP) :	3.19
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	4.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.05
Solubility :	0.00342 mg/ml ; 0.00000894 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.81
Solubility :	0.000589 mg/ml ; 0.00000154 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.0171 mg/ml ; 0.0000446 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.69

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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