Diiodohydroxyquinoline

Introduction

CAS No. :	83-73-8	MDL No. :	MFCD00006789
Formula :	C9H5I2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UXZFQZANDVDGMM-UHFFFAOYSA-N
M.W :	396.95	Pubchem ID :	3728
Synonyms :	Iodoquinol;5,7-Diiodo-8-hydroxyquinoline;5,7-Diiodo-8-quinolinol

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.2
TPSA :	33.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	3.92
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	3.86
Consensus Log Po/w :	3.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.34
Solubility :	0.00181 mg/ml ; 0.00000457 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.31
Solubility :	0.0192 mg/ml ; 0.0000485 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.95
Solubility :	0.00445 mg/ml ; 0.0000112 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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