[2-Amino-1-(2-methyloxiran-2-yl)-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate

Details

• Internal ID: c7fc8821-0346-4f61-af4f-f53d1c86a1f9
• Taxonomy: Benzenoids > Naphthalenes > Naphthalenecarboxylic acids and derivatives
• IUPAC Name: [2-amino-1-(2-methyloxiran-2-yl)-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
• InChI: InChI=1S/C18H19NO5/c1-10-5-4-6-12-13(10)7-11(22-3)8-14(12)17(21)24-15(16(19)20)18(2)9-23-18/h4-8,15H,9H2,1-3H3,(H2,19,20)
• InChI Key: KDYGKLQSWCCUFT-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₉NO₅
• Molecular Weight: 329.30 g/mol
• Exact Mass: 329.12632271 g/mol
• Topological Polar Surface Area (TPSA): 91.20 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.96
• H-Bond Acceptor: 5
• 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	+	0.9543	95.43%
Caco-2	+	0.7568	75.68%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5371	53.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9465	94.65%
OATP1B3 inhibitior	+	0.9353	93.53%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8272	82.72%
P-glycoprotein inhibitior	+	0.6544	65.44%
P-glycoprotein substrate	-	0.6277	62.77%
CYP3A4 substrate	+	0.6178	61.78%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8426	84.26%
CYP3A4 inhibition	+	0.5168	51.68%
CYP2C9 inhibition	-	0.5757	57.57%
CYP2C19 inhibition	-	0.6501	65.01%
CYP2D6 inhibition	-	0.8869	88.69%
CYP1A2 inhibition	-	0.5197	51.97%
CYP2C8 inhibition	+	0.5549	55.49%
CYP inhibitory promiscuity	-	0.6321	63.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4991	49.91%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9342	93.42%
Skin irritation	-	0.8091	80.91%
Skin corrosion	-	0.9468	94.68%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4124	41.24%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8706	87.06%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7152	71.52%
Acute Oral Toxicity (c)	III	0.5523	55.23%
Estrogen receptor binding	+	0.9459	94.59%
Androgen receptor binding	+	0.6821	68.21%
Thyroid receptor binding	+	0.6083	60.83%
Glucocorticoid receptor binding	+	0.7659	76.59%
Aromatase binding	+	0.7247	72.47%
PPAR gamma	+	0.7150	71.50%
Honey bee toxicity	-	0.7550	75.50%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9125	91.25%

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	99.14%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.73%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.31%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.77%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.90%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.43%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.08%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.76%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.66%	95.50%
CHEMBL2535	P11166	Glucose transporter	89.84%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	89.72%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.27%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.77%	85.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.69%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	86.42%	91.19%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.63%	93.65%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.21%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.96%	97.09%
CHEMBL1907	P15144	Aminopeptidase N	84.95%	93.31%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.29%	92.94%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.27%	92.62%
CHEMBL3085	P43003	Excitatory amino acid transporter 1	81.50%	94.67%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.01%	83.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.96%	99.23%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.79%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.45%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13818741
• LOTUS: LTS0044501
• wikiData: Q105139793