(2R)-2-bromo-2-iodoacetic acid

Details

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Internal ID e21ffc20-5a66-4e4f-9b9b-42de2343b75a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Alpha-halocarboxylic acids and derivatives > Alpha-halocarboxylic acids
IUPAC Name (2R)-2-bromo-2-iodoacetic acid
SMILES (Canonical) C(C(=O)O)(Br)I
SMILES (Isomeric) [C@@H](C(=O)O)(Br)I
InChI InChI=1S/C2H2BrIO2/c3-1(4)2(5)6/h1H,(H,5,6)/t1-/m1/s1
InChI Key PMJXOVYMFHLFDD-PVQJCKRUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C2H2BrIO2
Molecular Weight 264.84 g/mol
Exact Mass 263.82829 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.23
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 (2R)-2-bromo-2-iodoacetic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9846 98.46%
Caco-2 - 0.6473 64.73%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6671 66.71%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.9531 95.31%
OATP1B3 inhibitior + 0.9529 95.29%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9421 94.21%
P-glycoprotein inhibitior - 0.9857 98.57%
P-glycoprotein substrate - 0.9982 99.82%
CYP3A4 substrate - 0.8155 81.55%
CYP2C9 substrate + 0.6075 60.75%
CYP2D6 substrate - 0.8761 87.61%
CYP3A4 inhibition - 0.9268 92.68%
CYP2C9 inhibition - 0.8649 86.49%
CYP2C19 inhibition - 0.9325 93.25%
CYP2D6 inhibition - 0.9355 93.55%
CYP1A2 inhibition - 0.6902 69.02%
CYP2C8 inhibition - 0.9921 99.21%
CYP inhibitory promiscuity - 0.9900 99.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.6880 68.80%
Carcinogenicity (trinary) Non-required 0.6519 65.19%
Eye corrosion + 0.9946 99.46%
Eye irritation + 0.9673 96.73%
Skin irritation + 0.9258 92.58%
Skin corrosion + 0.9730 97.30%
Ames mutagenesis + 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.9052 90.52%
Micronuclear - 0.5226 52.26%
Hepatotoxicity + 0.7677 76.77%
skin sensitisation + 0.4830 48.30%
Respiratory toxicity - 0.7778 77.78%
Reproductive toxicity - 0.5620 56.20%
Mitochondrial toxicity - 0.8250 82.50%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.7374 73.74%
Estrogen receptor binding - 0.9201 92.01%
Androgen receptor binding - 0.9374 93.74%
Thyroid receptor binding - 0.8690 86.90%
Glucocorticoid receptor binding - 0.8841 88.41%
Aromatase binding - 0.9024 90.24%
PPAR gamma - 0.7582 75.82%
Honey bee toxicity - 0.8767 87.67%
Biodegradation + 0.5250 52.50%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity - 0.3863 38.63%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.81% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 80.79% 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 95858522
NPASS NPC201238
LOTUS LTS0213560
wikiData Q105211525