2,5-Diiodobenzene-1,4-diol

Introduction

CAS No. :	13064-64-7	MDL No. :	MFCD09910095
Formula :	C6H4I2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XDLGDTUOWIFMQC-UHFFFAOYSA-N
M.W :	361.90	Pubchem ID :	18504287
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.92
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.11
Solubility :	0.0282 mg/ml ; 0.0000778 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.01
Solubility :	0.357 mg/ml ; 0.000987 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.287 mg/ml ; 0.000794 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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