Diphenyliodonium trifluoromethanesulfonate

Introduction

CAS No. :	66003-76-7	MDL No. :	MFCD00191356
Formula :	C13H10F3IO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SBQIJPBUMNWUKN-UHFFFAOYSA-M
M.W :	430.18	Pubchem ID :	2737137
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.09
TPSA :	65.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.67
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	4.16
Log Po/w (SILICOS-IT) :	4.32
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.67
Solubility :	0.000911 mg/ml ; 0.00000212 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.77
Solubility :	0.000723 mg/ml ; 0.00000168 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.86
Solubility :	0.000588 mg/ml ; 0.00000137 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.61

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P280-P301+P310-P305+P351+P338-P310	UN#:	2923
Hazard Statements:	H301-H314	Packing Group:	Ⅱ
GHS Pictogram:

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