NP25301

Details

• Internal ID: 83bb478d-1842-456c-a0f7-ca747fa9c5d3
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenoxyacetic acid derivatives
• IUPAC Name: methyl 2-(3-carbamoylphenoxy)prop-2-enoate
• InChI: InChI=1S/C11H11NO4/c1-7(11(14)15-2)16-9-5-3-4-8(6-9)10(12)13/h3-6H,1H2,2H3,(H2,12,13)
• InChI Key: NWVNXMJELXTRME-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₁NO₄
• Molecular Weight: 221.21 g/mol
• Exact Mass: 221.06880783 g/mol
• Topological Polar Surface Area (TPSA): 78.60 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 0.85
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• NP-25301
• RefChem:927949
• NP 25301
• 639469-76-4
• Methyl 2-(3-carbamoylphenoxy)prop-2-enoate
• CHEBI:199434

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	+	0.6210	62.10%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6255	62.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9698	96.98%
OATP1B3 inhibitior	+	0.9626	96.26%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8120	81.20%
P-glycoprotein inhibitior	-	0.9310	93.10%
P-glycoprotein substrate	-	0.8585	85.85%
CYP3A4 substrate	-	0.5459	54.59%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8645	86.45%
CYP3A4 inhibition	-	0.5688	56.88%
CYP2C9 inhibition	-	0.8029	80.29%
CYP2C19 inhibition	-	0.8846	88.46%
CYP2D6 inhibition	-	0.9434	94.34%
CYP1A2 inhibition	-	0.7605	76.05%
CYP2C8 inhibition	-	0.7219	72.19%
CYP inhibitory promiscuity	-	0.9227	92.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6532	65.32%
Carcinogenicity (trinary)	Non-required	0.3762	37.62%
Eye corrosion	-	0.9672	96.72%
Eye irritation	+	0.7504	75.04%
Skin irritation	-	0.8345	83.45%
Skin corrosion	-	0.9801	98.01%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6128	61.28%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.5039	50.39%
skin sensitisation	-	0.9274	92.74%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.5315	53.15%
Acute Oral Toxicity (c)	III	0.6712	67.12%
Estrogen receptor binding	-	0.5599	55.99%
Androgen receptor binding	-	0.7844	78.44%
Thyroid receptor binding	-	0.6625	66.25%
Glucocorticoid receptor binding	-	0.6341	63.41%
Aromatase binding	-	0.5462	54.62%
PPAR gamma	-	0.6664	66.64%
Honey bee toxicity	-	0.8190	81.90%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8802	88.02%

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	93.28%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.06%	96.09%
CHEMBL2535	P11166	Glucose transporter	92.94%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.81%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.82%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.62%	96.95%
CHEMBL3902	P09211	Glutathione S-transferase Pi	84.74%	93.81%
CHEMBL3401	O75469	Pregnane X receptor	84.66%	94.73%
CHEMBL4208	P20618	Proteasome component C5	83.82%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.62%	91.07%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.46%	99.17%
CHEMBL2581	P07339	Cathepsin D	81.50%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.03%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10036447
• LOTUS: LTS0241562
• wikiData: Q75065723