Diphenyleneiodonium Chloride

Introduction

CAS No. :	4673-26-1	MDL No. :	MFCD00214165
Formula :	C12H8ClI	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FCFZKAVCDNTYID-UHFFFAOYSA-M
M.W :	314.55	Pubchem ID :	2733504
Synonyms :	DPI;Diphenyleneiodonium (chloride)	Chemical Name :	Diphenyleneiodonium Chloride

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.15
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.85
Log Po/w (WLOGP) :	-3.2
Log Po/w (MLOGP) :	4.81
Log Po/w (SILICOS-IT) :	4.63
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.48
Solubility :	0.00104 mg/ml ; 0.00000331 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.58
Solubility :	0.0082 mg/ml ; 0.0000261 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.86
Solubility :	0.000436 mg/ml ; 0.00000139 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.04

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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