80522-42-5 Triisopropylsilyl trifluoromethanesulfonate

Introduction

CAS No. :	80522-42-5	MDL No. :	MFCD00009913
Formula :	C10H21F3O3SSi	Boiling Point :	-
Linear Structure Formula :	CF3SO3Si(CH(CH3)2)3	InChI Key :	LHJCZOXMCGQVDQ-UHFFFAOYSA-N
M.W :	306.42	Pubchem ID :	2724529
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.29
TPSA :	51.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	5.17
Log Po/w (WLOGP) :	6.37
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	3.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.6
Solubility :	0.00768 mg/ml ; 0.0000251 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.0
Solubility :	0.000304 mg/ml ; 0.000000993 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.312 mg/ml ; 0.00102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.26

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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