Nocarimidazole B

Details

• Internal ID: e2720b69-707f-46a8-accf-6e9625b4b683
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: (8R)-1-(4-amino-1H-imidazol-5-yl)-8-methyldecan-1-one
• InChI: InChI=1S/C14H25N3O/c1-3-11(2)8-6-4-5-7-9-12(18)13-14(15)17-10-16-13/h10-11H,3-9,15H2,1-2H3,(H,16,17)/t11-/m1/s1
• InChI Key: OPDPHQGPKVQMGO-LLVKDONJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₅N₃O
• Molecular Weight: 251.37 g/mol
• Exact Mass: 251.199762429 g/mol
• Topological Polar Surface Area (TPSA): 71.80 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 3.56
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9885	98.85%
Caco-2	+	0.5857	58.57%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4909	49.09%
OATP2B1 inhibitior	-	0.8510	85.10%
OATP1B1 inhibitior	+	0.9295	92.95%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.4698	46.98%
P-glycoprotein inhibitior	-	0.9319	93.19%
P-glycoprotein substrate	-	0.5308	53.08%
CYP3A4 substrate	-	0.5698	56.98%
CYP2C9 substrate	+	0.6172	61.72%
CYP2D6 substrate	-	0.8617	86.17%
CYP3A4 inhibition	-	0.9235	92.35%
CYP2C9 inhibition	-	0.8239	82.39%
CYP2C19 inhibition	-	0.7205	72.05%
CYP2D6 inhibition	-	0.8607	86.07%
CYP1A2 inhibition	-	0.6211	62.11%
CYP2C8 inhibition	-	0.8840	88.40%
CYP inhibitory promiscuity	-	0.7952	79.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5393	53.93%
Eye corrosion	-	0.9762	97.62%
Eye irritation	-	0.5620	56.20%
Skin irritation	-	0.7666	76.66%
Skin corrosion	-	0.9014	90.14%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4249	42.49%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.5467	54.67%
skin sensitisation	-	0.8364	83.64%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.8528	85.28%
Acute Oral Toxicity (c)	III	0.5377	53.77%
Estrogen receptor binding	-	0.5793	57.93%
Androgen receptor binding	-	0.8085	80.85%
Thyroid receptor binding	+	0.5393	53.93%
Glucocorticoid receptor binding	-	0.8112	81.12%
Aromatase binding	-	0.7387	73.87%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9727	97.27%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5476	54.76%
Fish aquatic toxicity	+	0.7139	71.39%

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	98.77%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.86%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.54%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.36%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	92.63%	90.24%
CHEMBL1937	Q92769	Histone deacetylase 2	92.06%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.58%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	84.64%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.96%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.89%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.76%	94.73%
CHEMBL290	Q13370	Phosphodiesterase 3B	82.14%	94.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.88%	93.56%
CHEMBL4208	P20618	Proteasome component C5	80.90%	90.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.66%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.64%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585706
• LOTUS: LTS0274539
• wikiData: Q77489731