(Oxybis(4,1-phenylene))bis(dimethylsilane)

Introduction

CAS No. :	13315-17-8	MDL No. :	MFCD00054791
Formula :	C16H22OSi2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZWTFFLFCESNROB-UHFFFAOYSA-N
M.W :	286.52	Pubchem ID :	20683015
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 :	89.98
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) :	-3.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.01
Log Po/w (XLOGP3) :	5.75
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	4.38
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	3.8

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.44
Solubility :	0.00103 mg/ml ; 0.00000361 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.71
Solubility :	0.000556 mg/ml ; 0.00000194 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 :	3.34

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

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