1-[4-Hydroxy-3,5-bis(tritritiomethoxy)phenyl]ethanone

Details

• Internal ID: 4874e3bc-283c-4bce-9e81-5c068b770c1f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[4-hydroxy-3,5-bis(tritritiomethoxy)phenyl]ethanone
• SMILES (Canonical): CC(=O)C1=CC(=C(C(=C1)OC)O)OC
• SMILES (Isomeric): [3H]C([3H])([3H])OC1=CC(=CC(=C1O)OC([3H])([3H])[3H])C(=O)C
• InChI: InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3/i2T3,3T3
• InChI Key: OJOBTAOGJIWAGB-KERYDJPLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₄
• Molecular Weight: 208.25 g/mol
• Exact Mass: 208.12290436 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 1.61
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9763	97.63%
Caco-2	+	0.5308	53.08%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8912	89.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9262	92.62%
OATP1B3 inhibitior	+	0.9746	97.46%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8706	87.06%
P-glycoprotein inhibitior	-	0.8810	88.10%
P-glycoprotein substrate	-	0.8918	89.18%
CYP3A4 substrate	-	0.5765	57.65%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.7369	73.69%
CYP3A4 inhibition	-	0.7962	79.62%
CYP2C9 inhibition	-	0.9920	99.20%
CYP2C19 inhibition	-	0.7586	75.86%
CYP2D6 inhibition	-	0.9412	94.12%
CYP1A2 inhibition	-	0.7840	78.40%
CYP2C8 inhibition	-	0.6457	64.57%
CYP inhibitory promiscuity	-	0.8781	87.81%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7654	76.54%
Carcinogenicity (trinary)	Non-required	0.6732	67.32%
Eye corrosion	+	0.6112	61.12%
Eye irritation	+	0.8162	81.62%
Skin irritation	+	0.5894	58.94%
Skin corrosion	-	0.9499	94.99%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7066	70.66%
Micronuclear	-	0.5667	56.67%
Hepatotoxicity	+	0.6051	60.51%
skin sensitisation	-	0.8188	81.88%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.6702	67.02%
Acute Oral Toxicity (c)	III	0.6338	63.38%
Estrogen receptor binding	+	0.7456	74.56%
Androgen receptor binding	-	0.7022	70.22%
Thyroid receptor binding	+	0.6080	60.80%
Glucocorticoid receptor binding	-	0.6248	62.48%
Aromatase binding	-	0.6186	61.86%
PPAR gamma	+	0.5283	52.83%
Honey bee toxicity	-	0.8870	88.70%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6182	61.82%
Fish aquatic toxicity	+	0.8419	84.19%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293235	P02545	Prelamin-A/C	7.1 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.65%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.32%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.12%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.77%	99.17%
CHEMBL2535	P11166	Glucose transporter	85.53%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	83.61%	90.20%
CHEMBL4208	P20618	Proteasome component C5	83.35%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.66%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.21%	85.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.14%	97.21%

Plants that contains it

• Nicotiana tabacum
• Trivalvaria costata

Cross-Links

• PubChem: 10536340
• NPASS: NPC290772