Bis(4-(tert-butyl)phenyl)iodonium trifluoromethanesulfonate

Introduction

CAS No. :	84563-54-2	MDL No. :	MFCD02683471
Formula :	C21H26F3IO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VGZKCAUAQHHGDK-UHFFFAOYSA-M
M.W :	542.39	Pubchem ID :	2734848
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	118.63
TPSA :	65.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	8.01
Log Po/w (WLOGP) :	4.8
Log Po/w (MLOGP) :	5.95
Log Po/w (SILICOS-IT) :	6.85
Consensus Log Po/w :	5.12

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.23
Solubility :	0.00000323 mg/ml ; 0.0000000059 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.24
Solubility :	0.000000312 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.21
Solubility :	0.00000331 mg/ml ; 0.0000000061 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.86

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P301+P330+P331-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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