Nocarimidazole A

Details

• Internal ID: 7a4a02c4-bdc4-4139-980e-209a406fe410
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 1-(4-amino-1H-imidazol-5-yl)-8-methylnonan-1-one
• InChI: InChI=1S/C13H23N3O/c1-10(2)7-5-3-4-6-8-11(17)12-13(14)16-9-15-12/h9-10H,3-8,14H2,1-2H3,(H,15,16)
• InChI Key: WMNFVUHNJUDHER-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₃N₃O
• Molecular Weight: 237.34 g/mol
• Exact Mass: 237.184112366 g/mol
• Topological Polar Surface Area (TPSA): 71.80 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.17
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

• 1818218-33-5
• CHEMBL3741334
• DTXSID901227624
• HY-N6095
• CS-0032437
• 1-Nonanone, 1-(5-amino-1H-imidazol-4-yl)-8-methyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9866	98.66%
Caco-2	-	0.5175	51.75%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.4311	43.11%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.9571	95.71%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6816	68.16%
P-glycoprotein inhibitior	-	0.9413	94.13%
P-glycoprotein substrate	-	0.5809	58.09%
CYP3A4 substrate	-	0.5772	57.72%
CYP2C9 substrate	+	0.6172	61.72%
CYP2D6 substrate	-	0.8617	86.17%
CYP3A4 inhibition	-	0.9152	91.52%
CYP2C9 inhibition	-	0.8286	82.86%
CYP2C19 inhibition	-	0.7371	73.71%
CYP2D6 inhibition	-	0.8470	84.70%
CYP1A2 inhibition	-	0.6660	66.60%
CYP2C8 inhibition	-	0.9397	93.97%
CYP inhibitory promiscuity	-	0.7922	79.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5396	53.96%
Eye corrosion	-	0.9763	97.63%
Eye irritation	+	0.5575	55.75%
Skin irritation	-	0.7633	76.33%
Skin corrosion	-	0.8968	89.68%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4683	46.83%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.5717	57.17%
skin sensitisation	-	0.8321	83.21%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7863	78.63%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.8628	86.28%
Acute Oral Toxicity (c)	III	0.6156	61.56%
Estrogen receptor binding	-	0.7658	76.58%
Androgen receptor binding	-	0.8484	84.84%
Thyroid receptor binding	-	0.5090	50.90%
Glucocorticoid receptor binding	-	0.8269	82.69%
Aromatase binding	-	0.7894	78.94%
PPAR gamma	-	0.6242	62.42%
Honey bee toxicity	-	0.9707	97.07%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5676	56.76%
Fish aquatic toxicity	+	0.6908	69.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.61%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.88%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.55%	99.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	93.21%	90.24%
CHEMBL1937	Q92769	Histone deacetylase 2	93.17%	94.75%
CHEMBL2581	P07339	Cathepsin D	92.29%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.49%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.91%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.93%	95.56%
CHEMBL1829	O15379	Histone deacetylase 3	84.84%	95.00%
CHEMBL290	Q13370	Phosphodiesterase 3B	84.77%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	84.07%	94.73%
CHEMBL4208	P20618	Proteasome component C5	82.37%	90.00%
CHEMBL325	Q13547	Histone deacetylase 1	81.29%	95.92%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.00%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 127037992
• LOTUS: LTS0078507
• wikiData: Q77310304