Chorismeron

Details

• Internal ID: 43f97437-c30b-4f34-a6d7-3aca493792c8
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenoxyacetic acid derivatives
• IUPAC Name: 2-(3-methoxycarbonylphenoxy)prop-2-enoic acid
• InChI: InChI=1S/C11H10O5/c1-7(10(12)13)16-9-5-3-4-8(6-9)11(14)15-2/h3-6H,1H2,2H3,(H,12,13)
• InChI Key: DRIONLYHLHLYGJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₅
• Molecular Weight: 222.19 g/mol
• Exact Mass: 222.05282342 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.45
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• AKOS040735406
• 2009356-92-5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9843	98.43%
Caco-2	-	0.5305	53.05%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8752	87.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9389	93.89%
OATP1B3 inhibitior	+	0.9620	96.20%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8192	81.92%
P-glycoprotein inhibitior	-	0.9683	96.83%
P-glycoprotein substrate	-	0.9446	94.46%
CYP3A4 substrate	-	0.5514	55.14%
CYP2C9 substrate	-	0.7752	77.52%
CYP2D6 substrate	-	0.8916	89.16%
CYP3A4 inhibition	-	0.8173	81.73%
CYP2C9 inhibition	-	0.8717	87.17%
CYP2C19 inhibition	-	0.8167	81.67%
CYP2D6 inhibition	-	0.9523	95.23%
CYP1A2 inhibition	-	0.7591	75.91%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.9427	94.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6145	61.45%
Carcinogenicity (trinary)	Non-required	0.5269	52.69%
Eye corrosion	-	0.8003	80.03%
Eye irritation	+	0.9793	97.93%
Skin irritation	-	0.5481	54.81%
Skin corrosion	-	0.9349	93.49%
Ames mutagenesis	-	0.7770	77.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7750	77.50%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7154	71.54%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.4638	46.38%
Acute Oral Toxicity (c)	III	0.5070	50.70%
Estrogen receptor binding	-	0.5869	58.69%
Androgen receptor binding	-	0.8938	89.38%
Thyroid receptor binding	-	0.7369	73.69%
Glucocorticoid receptor binding	-	0.7693	76.93%
Aromatase binding	-	0.6068	60.68%
PPAR gamma	+	0.6476	64.76%
Honey bee toxicity	-	0.8762	87.62%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9744	97.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2535	P11166	Glucose transporter	91.46%	98.75%
CHEMBL2581	P07339	Cathepsin D	89.19%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.12%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.00%	99.17%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.02%	81.11%
CHEMBL4208	P20618	Proteasome component C5	85.39%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.34%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.31%	95.56%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	85.30%	87.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.26%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	82.20%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.18%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132546247
• LOTUS: LTS0111982
• wikiData: Q77509158