Iodophloroglucinol

Details

• Internal ID: d5878e9a-a6a9-42a8-b3a7-00cd6e10da7e
• Taxonomy: Benzenoids > Phenols > Benzenetriols and derivatives > Phloroglucinols and derivatives
• IUPAC Name: 2-iodobenzene-1,3,5-triol
• SMILES (Canonical): C1=C(C=C(C(=C1O)I)O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)I)O)O
• InChI: InChI=1S/C6H5IO3/c7-6-4(9)1-3(8)2-5(6)10/h1-2,8-10H
• InChI Key: KKANESHTPHPCDC-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₅IO₃
• Molecular Weight: 252.01 g/mol
• Exact Mass: 251.92834 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.41
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• 2-iodophloroglucinol
• NSC606854
• SCHEMBL14723464
• NSC-606854

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9550	95.50%
Caco-2	+	0.8459	84.59%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8361	83.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9278	92.78%
OATP1B3 inhibitior	+	0.9575	95.75%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9657	96.57%
P-glycoprotein inhibitior	-	0.9826	98.26%
P-glycoprotein substrate	-	0.9945	99.45%
CYP3A4 substrate	-	0.7954	79.54%
CYP2C9 substrate	-	0.6786	67.86%
CYP2D6 substrate	-	0.6967	69.67%
CYP3A4 inhibition	-	0.6749	67.49%
CYP2C9 inhibition	+	0.7417	74.17%
CYP2C19 inhibition	-	0.5782	57.82%
CYP2D6 inhibition	-	0.9103	91.03%
CYP1A2 inhibition	+	0.6499	64.99%
CYP2C8 inhibition	-	0.8464	84.64%
CYP inhibitory promiscuity	+	0.5917	59.17%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6825	68.25%
Carcinogenicity (trinary)	Non-required	0.6689	66.89%
Eye corrosion	+	0.6357	63.57%
Eye irritation	+	0.9922	99.22%
Skin irritation	+	0.8316	83.16%
Skin corrosion	-	0.5551	55.51%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7708	77.08%
Micronuclear	+	0.6301	63.01%
Hepatotoxicity	+	0.5137	51.37%
skin sensitisation	+	0.9257	92.57%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.6248	62.48%
Acute Oral Toxicity (c)	IV	0.5848	58.48%
Estrogen receptor binding	-	0.5096	50.96%
Androgen receptor binding	-	0.5989	59.89%
Thyroid receptor binding	-	0.5439	54.39%
Glucocorticoid receptor binding	-	0.7140	71.40%
Aromatase binding	-	0.7790	77.90%
PPAR gamma	-	0.5269	52.69%
Honey bee toxicity	-	0.9514	95.14%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9435	94.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.55%	91.11%
CHEMBL1929	P47989	Xanthine dehydrogenase	94.60%	96.12%
CHEMBL3194	P02766	Transthyretin	86.21%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.25%	99.15%
CHEMBL4208	P20618	Proteasome component C5	83.19%	90.00%

Plants that contains it

• Litsea japonica

Cross-Links

• PubChem: 354622
• LOTUS: LTS0003487
• wikiData: Q105195571