(4-(Octyloxy)phenyl)(phenyl)iodonium hexafluorostibate(V)

Introduction

CAS No. :	121239-75-6	MDL No. :	MFCD08275318
Formula :	C20H26F6IOSb	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QBOTYWKRKSTVOV-UHFFFAOYSA-H
M.W :	645.07	Pubchem ID :	21889414
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	111.09
TPSA :	9.23 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) :	-2.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	11.06
Log Po/w (WLOGP) :	7.6
Log Po/w (MLOGP) :	6.67
Log Po/w (SILICOS-IT) :	6.91
Consensus Log Po/w :	6.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-10.45
Solubility :	0.0000000227 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-11.22
Solubility :	0.0000000039 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-8.74
Solubility :	0.00000117 mg/ml ; 0.0000000018 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.87

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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