(E)-2,3-dibromo-3-iodoprop-2-enoic acid

Details

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Internal ID f5d37c9a-9070-4dac-aabb-759a299fe38b
Taxonomy Organohalogen compounds > Vinyl halides > Vinylogous halides
IUPAC Name (E)-2,3-dibromo-3-iodoprop-2-enoic acid
SMILES (Canonical) C(=C(Br)I)(C(=O)O)Br
SMILES (Isomeric) C(=C(/Br)\I)(\C(=O)O)/Br
InChI InChI=1S/C3HBr2IO2/c4-1(2(5)6)3(7)8/h(H,7,8)/b2-1+
InChI Key AORLFLUMZXGBEY-OWOJBTEDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C3HBr2IO2
Molecular Weight 355.75 g/mol
Exact Mass 355.73675 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.46
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E)-2,3-dibromo-3-iodoprop-2-enoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9887 98.87%
Caco-2 + 0.5995 59.95%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5536 55.36%
OATP2B1 inhibitior - 0.8630 86.30%
OATP1B1 inhibitior + 0.9589 95.89%
OATP1B3 inhibitior + 0.9453 94.53%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.8987 89.87%
P-glycoprotein inhibitior - 0.9821 98.21%
P-glycoprotein substrate - 0.9968 99.68%
CYP3A4 substrate - 0.7499 74.99%
CYP2C9 substrate + 0.6021 60.21%
CYP2D6 substrate - 0.8840 88.40%
CYP3A4 inhibition - 0.8086 80.86%
CYP2C9 inhibition - 0.7969 79.69%
CYP2C19 inhibition - 0.8842 88.42%
CYP2D6 inhibition - 0.9266 92.66%
CYP1A2 inhibition - 0.7246 72.46%
CYP2C8 inhibition - 0.9817 98.17%
CYP inhibitory promiscuity - 0.9654 96.54%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.7068 70.68%
Carcinogenicity (trinary) Non-required 0.5324 53.24%
Eye corrosion + 0.9565 95.65%
Eye irritation + 0.9690 96.90%
Skin irritation + 0.7954 79.54%
Skin corrosion + 0.8596 85.96%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7955 79.55%
Micronuclear - 0.6326 63.26%
Hepatotoxicity + 0.8677 86.77%
skin sensitisation + 0.6138 61.38%
Respiratory toxicity - 0.7889 78.89%
Reproductive toxicity - 0.7851 78.51%
Mitochondrial toxicity - 0.8625 86.25%
Nephrotoxicity + 0.7313 73.13%
Acute Oral Toxicity (c) III 0.5644 56.44%
Estrogen receptor binding - 0.9018 90.18%
Androgen receptor binding - 0.9555 95.55%
Thyroid receptor binding - 0.7251 72.51%
Glucocorticoid receptor binding - 0.8661 86.61%
Aromatase binding - 0.8863 88.63%
PPAR gamma - 0.7133 71.33%
Honey bee toxicity - 0.9575 95.75%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6651 66.51%
Fish aquatic toxicity + 0.8859 88.59%

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
CHEMBL221 P23219 Cyclooxygenase-1 81.67% 90.17%

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 23424348
NPASS NPC198182