4,5-Diiodo-1H-imidazole

Introduction

CAS No. :	15813-09-9	MDL No. :	MFCD00963878
Formula :	C3H2I2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XMWPTVMTXKJONE-UHFFFAOYSA-N
M.W :	319.87	Pubchem ID :	2773382
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.02
TPSA :	28.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	3.2
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.179 mg/ml ; 0.000559 mol/l
Class :	Soluble
Log S (Ali) :	-1.64
Solubility :	7.37 mg/ml ; 0.023 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.246 mg/ml ; 0.000769 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.48

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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