Diphenyliodonium chloride

Introduction

CAS No. :	1483-72-3	MDL No. :	MFCD00011909
Formula :	C12H10ClI	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RSJLWBUYLGJOBD-UHFFFAOYSA-M
M.W :	316.57	Pubchem ID :	73870
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.15
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.15
Log Po/w (WLOGP) :	-3.18
Log Po/w (MLOGP) :	5.2
Log Po/w (SILICOS-IT) :	4.32
Consensus Log Po/w :	2.3

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.55
Solubility :	0.000893 mg/ml ; 0.00000282 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.9
Solubility :	0.00403 mg/ml ; 0.0000127 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.86
Solubility :	0.000433 mg/ml ; 0.00000137 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.8

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P280-P337+P313-P301+P310+P330	UN#:	2811
Hazard Statements:	H301-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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