tert-Butyldiphenylsilyl trifluoromethanesulfonate

Introduction

CAS No. :	92886-86-7	MDL No. :	MFCD01941212
Formula :	C17H19F3O3SSi	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AOMOJFWVOHXBTN-UHFFFAOYSA-N
M.W :	388.48	Pubchem ID :	10949115
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	94.29
TPSA :	51.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.11
Log Po/w (XLOGP3) :	6.23
Log Po/w (WLOGP) :	5.75
Log Po/w (MLOGP) :	4.1
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	4.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.13
Solubility :	0.000286 mg/ml ; 0.000000737 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.1
Solubility :	0.0000307 mg/ml ; 0.0000000789 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.71
Solubility :	0.0000754 mg/ml ; 0.000000194 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.29

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501	UN#:	1760
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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