2096-54-0 (Oxybis(4,1-phenylene))bis(dimethylsilanol)

Introduction

CAS No. :	2096-54-0	MDL No. :	MFCD09751267
Formula :	C16H22O3Si2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VZSUUFCWNGDTIE-UHFFFAOYSA-N
M.W :	318.52	Pubchem ID :	20283168
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	91.63
TPSA :	49.69 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) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.39
Log Po/w (XLOGP3) :	4.13
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	0.58
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.58
Solubility :	0.00846 mg/ml ; 0.0000266 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.88
Solubility :	0.0042 mg/ml ; 0.0000132 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.24
Solubility :	0.00182 mg/ml ; 0.00000573 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.57

Signal Word:	Warning	Class:
Precautionary Statements:	P210-P280	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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