(3,5-Diacetyloxy-4-iodophenyl) acetate

Details

• Internal ID: c2f1bfac-b09e-4961-89e4-252fc9d0156e
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: (3,5-diacetyloxy-4-iodophenyl) acetate
• InChI: InChI=1S/C12H11IO6/c1-6(14)17-9-4-10(18-7(2)15)12(13)11(5-9)19-8(3)16/h4-5H,1-3H3
• InChI Key: SFMIXIMTPNQPPS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₁IO₆
• Molecular Weight: 378.12 g/mol
• Exact Mass: 377.96004 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9785	97.85%
Caco-2	+	0.5920	59.20%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8258	82.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9505	95.05%
OATP1B3 inhibitior	+	0.9666	96.66%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8205	82.05%
P-glycoprotein inhibitior	-	0.9140	91.40%
P-glycoprotein substrate	-	0.9778	97.78%
CYP3A4 substrate	-	0.6642	66.42%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8555	85.55%
CYP3A4 inhibition	-	0.9117	91.17%
CYP2C9 inhibition	-	0.7947	79.47%
CYP2C19 inhibition	-	0.7654	76.54%
CYP2D6 inhibition	-	0.9511	95.11%
CYP1A2 inhibition	+	0.7611	76.11%
CYP2C8 inhibition	-	0.9065	90.65%
CYP inhibitory promiscuity	-	0.8130	81.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6144	61.44%
Carcinogenicity (trinary)	Non-required	0.5654	56.54%
Eye corrosion	-	0.8235	82.35%
Eye irritation	+	0.8117	81.17%
Skin irritation	-	0.6999	69.99%
Skin corrosion	-	0.8960	89.60%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6372	63.72%
Micronuclear	+	0.6108	61.08%
Hepatotoxicity	+	0.6334	63.34%
skin sensitisation	-	0.7367	73.67%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.7928	79.28%
Acute Oral Toxicity (c)	III	0.7111	71.11%
Estrogen receptor binding	+	0.5699	56.99%
Androgen receptor binding	-	0.5784	57.84%
Thyroid receptor binding	-	0.7638	76.38%
Glucocorticoid receptor binding	-	0.5849	58.49%
Aromatase binding	+	0.5320	53.20%
PPAR gamma	-	0.5660	56.60%
Honey bee toxicity	-	0.7415	74.15%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5904	59.04%
Fish aquatic toxicity	+	0.9958	99.58%

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	92.94%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.15%	98.95%
CHEMBL4208	P20618	Proteasome component C5	84.65%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.91%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.73%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.65%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.88%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	81.33%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23426717
• LOTUS: LTS0151133
• wikiData: Q105251871