(Z) 2,3-diiodoacrylic acid

Details

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Internal ID ec03e549-a30b-44da-a7d7-37ac3a9284e2
Taxonomy Organohalogen compounds > Vinyl halides > Vinylogous halides
IUPAC Name (Z)-2,3-diiodoprop-2-enoic acid
SMILES (Canonical) C(=C(C(=O)O)I)I
SMILES (Isomeric) C(=C(/C(=O)O)\I)\I
InChI InChI=1S/C3H2I2O2/c4-1-2(5)3(6)7/h1H,(H,6,7)/b2-1-
InChI Key UAEPAJNCOGKTLQ-UPHRSURJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C3H2I2O2
Molecular Weight 323.86 g/mol
Exact Mass 323.81442 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.78
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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2,3-diiodo-2Z-propenoic acid
(Z)-2,3-Diiodoacrylic acid
SCHEMBL10523305
LMFA01090141

2D Structure

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2D Structure of (Z) 2,3-diiodoacrylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9894 98.94%
Caco-2 + 0.6732 67.32%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6068 60.68%
OATP2B1 inhibitior - 0.8648 86.48%
OATP1B1 inhibitior + 0.9579 95.79%
OATP1B3 inhibitior + 0.9467 94.67%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9451 94.51%
P-glycoprotein inhibitior - 0.9818 98.18%
P-glycoprotein substrate - 0.9964 99.64%
CYP3A4 substrate - 0.7997 79.97%
CYP2C9 substrate + 0.6023 60.23%
CYP2D6 substrate - 0.8882 88.82%
CYP3A4 inhibition - 0.9209 92.09%
CYP2C9 inhibition - 0.8496 84.96%
CYP2C19 inhibition - 0.9268 92.68%
CYP2D6 inhibition - 0.9365 93.65%
CYP1A2 inhibition - 0.7834 78.34%
CYP2C8 inhibition - 0.9842 98.42%
CYP inhibitory promiscuity - 0.9737 97.37%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.7190 71.90%
Carcinogenicity (trinary) Non-required 0.6527 65.27%
Eye corrosion + 0.9830 98.30%
Eye irritation + 0.9836 98.36%
Skin irritation + 0.8738 87.38%
Skin corrosion + 0.9405 94.05%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.9148 91.48%
Micronuclear - 0.6726 67.26%
Hepatotoxicity + 0.7302 73.02%
skin sensitisation + 0.6806 68.06%
Respiratory toxicity - 0.8333 83.33%
Reproductive toxicity - 0.7544 75.44%
Mitochondrial toxicity - 0.8375 83.75%
Nephrotoxicity + 0.6761 67.61%
Acute Oral Toxicity (c) III 0.4680 46.80%
Estrogen receptor binding - 0.9129 91.29%
Androgen receptor binding - 0.8673 86.73%
Thyroid receptor binding - 0.8256 82.56%
Glucocorticoid receptor binding - 0.8820 88.20%
Aromatase binding - 0.8541 85.41%
PPAR gamma - 0.8037 80.37%
Honey bee toxicity - 0.9270 92.70%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.8300 83.00%
Fish aquatic toxicity + 0.8338 83.38%

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
No predicted targets yet!

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.
Ainsliaea dissecta
Platycarphella carlinoides
Pulicaria dysenterica
Uncaria homomalla

Cross-Links

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PubChem 13979503
NPASS NPC260857