(4-((2-Hydroxytetradecyl)oxy)phenyl)(phenyl)iodonium hexafluoroantimonate

Introduction

CAS No. :	139301-16-9	MDL No. :	MFCD01321227
Formula :	C26H38F6IO2Sb	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UUBSKBMYMSQFGN-UHFFFAOYSA-H
M.W :	745.23	Pubchem ID :	16689020
Synonyms :

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.54
Num. rotatable bonds :	16
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	141.09
TPSA :	29.46 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	13.15
Log Po/w (WLOGP) :	8.91
Log Po/w (MLOGP) :	6.92
Log Po/w (SILICOS-IT) :	8.59
Consensus Log Po/w :	7.51

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-11.94
Solubility :	0.0000000009 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-13.82
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-10.14
Solubility :	0.0000000545 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.1

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P261-P273-P270-P271-P264-P391-P301+P310+P330-P304+P340+P311-P403+P233-P405	UN#:	3467
Hazard Statements:	H301+H331-H411	Packing Group:	Ⅲ
GHS Pictogram:

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