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Iodinin

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID e399968a-3542-4429-b569-c658b14df5a9
Taxonomy Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives
IUPAC Name 5,10-dioxidophenazine-5,10-diium-1,6-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C12H8N2O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H
InChI Key NBMOVCYIGUDQJE-UHFFFAOYSA-N
Popularity 14 references in papers

Physical and Chemical Properties

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Molecular Formula C12H8N2O4
Molecular Weight 244.20 g/mol
Exact Mass 244.04840674 g/mol
Topological Polar Surface Area (TPSA) 91.40 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.67
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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Iodinine
68-81-5
NSC-402910
5,10-dioxidophenazine-5,10-diium-1,6-diol
1,6-Phenazinediol 5,10-dioxide
1,10-dioxide
1,6-Dihydroxyphenazine-5,10-dioxide
1, 5,10-dioxide
IODININ [MI]
5,6-dihydroxy-10-oxidophenazin-10-ium-1-one
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Iodinin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9225 92.25%
Caco-2 - 0.6254 62.54%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.8286 82.86%
Subcellular localzation Mitochondria 0.7050 70.50%
OATP2B1 inhibitior - 0.7150 71.50%
OATP1B1 inhibitior + 0.9621 96.21%
OATP1B3 inhibitior + 0.9475 94.75%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.6285 62.85%
P-glycoprotein inhibitior - 0.8877 88.77%
P-glycoprotein substrate - 0.9717 97.17%
CYP3A4 substrate - 0.7098 70.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8416 84.16%
CYP3A4 inhibition - 0.8173 81.73%
CYP2C9 inhibition - 0.8826 88.26%
CYP2C19 inhibition - 0.8473 84.73%
CYP2D6 inhibition - 0.8973 89.73%
CYP1A2 inhibition - 0.5556 55.56%
CYP2C8 inhibition - 0.8700 87.00%
CYP inhibitory promiscuity - 0.9076 90.76%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7930 79.30%
Carcinogenicity (trinary) Non-required 0.4946 49.46%
Eye corrosion - 0.9809 98.09%
Eye irritation + 0.8686 86.86%
Skin irritation - 0.7608 76.08%
Skin corrosion - 0.9522 95.22%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8010 80.10%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.7750 77.50%
skin sensitisation - 0.8527 85.27%
Respiratory toxicity - 0.8778 87.78%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity + 0.4703 47.03%
Acute Oral Toxicity (c) III 0.6897 68.97%
Estrogen receptor binding + 0.8573 85.73%
Androgen receptor binding - 0.6678 66.78%
Thyroid receptor binding + 0.8339 83.39%
Glucocorticoid receptor binding + 0.9420 94.20%
Aromatase binding + 0.7890 78.90%
PPAR gamma + 0.8832 88.32%
Honey bee toxicity - 0.9662 96.62%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity - 0.5491 54.91%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL1951 P21397 Monoamine oxidase A 88.69% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.60% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.33% 91.11%
CHEMBL2581 P07339 Cathepsin D 85.18% 98.95%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.90% 90.24%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 135441735
LOTUS LTS0229800
wikiData Q27278504