2,4,5-Triiodo-1H-imidazole

Introduction

CAS No. :	1746-25-4	MDL No. :	MFCD00068812
Formula :	C3HI3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HIDCNJIBRZBEPN-UHFFFAOYSA-N
M.W :	445.77	Pubchem ID :	74459
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
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 :	56.74
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) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	2.13
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.4
Solubility :	0.0177 mg/ml ; 0.0000396 mol/l
Class :	Moderately soluble
Log S (Ali) :	-2.35
Solubility :	1.98 mg/ml ; 0.00443 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.96
Solubility :	0.0483 mg/ml ; 0.000108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P405-P501	UN#:	2811
Hazard Statements:	H301-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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