56-33-7 1,1,3,3-Tetramethyl-1,3-diphenyldisiloxane

Introduction

CAS No. :	56-33-7	MDL No. :	MFCD00039793
Formula :	C16H22OSi2	Boiling Point :	-
Linear Structure Formula :	(CH3)2(C6H5)SiOSi(C6H5)(CH3)2	InChI Key :	YQJPWWLJDNCSCN-UHFFFAOYSA-N
M.W :	286.52	Pubchem ID :	5945
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.2
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.58
Log Po/w (XLOGP3) :	5.51
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	3.85
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.29
Solubility :	0.00147 mg/ml ; 0.00000512 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.46
Solubility :	0.000987 mg/ml ; 0.00000345 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.41
Solubility :	0.000112 mg/ml ; 0.000000393 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.21

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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