2488-01-9 1,4-Bis(dimethylsilyl)benzene

Introduction

CAS No. :	2488-01-9	MDL No. :	MFCD00039790
Formula :	C10H18Si2	Boiling Point :	-
Linear Structure Formula :	C6H4(SiH(CH3)2)2	InChI Key :	UHXCHUWSQRLZJS-UHFFFAOYSA-N
M.W :	194.42	Pubchem ID :	6328729
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.46
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.11
Log Po/w (XLOGP3) :	4.23
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	3.56
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0219 mg/ml ; 0.000113 mol/l
Class :	Soluble
Log S (Ali) :	-3.94
Solubility :	0.0223 mg/ml ; 0.000115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0135 mg/ml ; 0.0000697 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.45

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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