(4-Isopropylphenyl)(p-tolyl)iodonium tetrakis(perfluorophenyl)borate

Introduction

CAS No. :	178233-72-2	MDL No. :	MFCD03411231
Formula :	C40H18BF20I	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MJDBKUFRQPPWGN-UHFFFAOYSA-N
M.W :	1016.25	Pubchem ID :	21967041
Synonyms :

Physicochemical Properties

Num. heavy atoms :	62
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.1
Num. rotatable bonds :	7
Num. H-bond acceptors :	20.0
Num. H-bond donors :	0.0
Molar Refractivity :	193.06
TPSA :	0.0 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) :	-1.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	14.94
Log Po/w (WLOGP) :	15.5
Log Po/w (MLOGP) :	16.71
Log Po/w (SILICOS-IT) :	13.34
Consensus Log Po/w :	12.1

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-15.52
Solubility :	0.0 mg/ml ; 3.02e-16 mol/l
Class :	Insoluble
Log S (Ali) :	-15.05
Solubility :	0.0 mg/ml ; 8.82e-16 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-15.17
Solubility :	0.0 mg/ml ; 6.82e-16 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.75

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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