13183-70-5 1,4-Bis(trimethylsilyl)benzene

Introduction

CAS No. :	13183-70-5	MDL No. :	MFCD00015592
Formula :	C12H22Si2	Boiling Point :	-
Linear Structure Formula :	((CH3)3Si)2C6H4	InChI Key :	NVRBTKMAZQNKPX-UHFFFAOYSA-N
M.W :	222.47	Pubchem ID :	25771
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.4
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-3.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.53
Log Po/w (XLOGP3) :	5.53
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	4.13
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	3.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.89
Solubility :	0.00288 mg/ml ; 0.0000129 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.29
Solubility :	0.00114 mg/ml ; 0.00000513 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.94
Solubility :	0.00258 mg/ml ; 0.0000116 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.66

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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