Erebusinone

Details

• Internal ID: aa547bf6-ec23-45b2-8507-e91c0c6e6426
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: N-[3-(2-amino-3-hydroxyphenyl)-3-oxopropyl]acetamide
• SMILES (Canonical): CC(=O)NCCC(=O)C1=C(C(=CC=C1)O)N
• SMILES (Isomeric): CC(=O)NCCC(=O)C1=C(C(=CC=C1)O)N
• InChI: InChI=1S/C11H14N2O3/c1-7(14)13-6-5-9(15)8-3-2-4-10(16)11(8)12/h2-4,16H,5-6,12H2,1H3,(H,13,14)
• InChI Key: TZANYFSKGHCQMQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄N₂O₃
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.10044231 g/mol
• Topological Polar Surface Area (TPSA): 92.40 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.68
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• Erebusinone
• SCHEMBL3158637

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9037	90.37%
Caco-2	+	0.7430	74.30%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8108	81.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9482	94.82%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9428	94.28%
P-glycoprotein inhibitior	-	0.9872	98.72%
P-glycoprotein substrate	+	0.6155	61.55%
CYP3A4 substrate	-	0.6401	64.01%
CYP2C9 substrate	-	0.7936	79.36%
CYP2D6 substrate	-	0.7959	79.59%
CYP3A4 inhibition	-	0.8901	89.01%
CYP2C9 inhibition	-	0.9156	91.56%
CYP2C19 inhibition	-	0.7750	77.50%
CYP2D6 inhibition	-	0.9262	92.62%
CYP1A2 inhibition	-	0.8527	85.27%
CYP2C8 inhibition	-	0.8572	85.72%
CYP inhibitory promiscuity	-	0.9188	91.88%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.7273	72.73%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9272	92.72%
Skin irritation	-	0.7986	79.86%
Skin corrosion	-	0.9388	93.88%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7920	79.20%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8664	86.64%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.6387	63.87%
Acute Oral Toxicity (c)	III	0.7964	79.64%
Estrogen receptor binding	-	0.7775	77.75%
Androgen receptor binding	-	0.6426	64.26%
Thyroid receptor binding	-	0.5302	53.02%
Glucocorticoid receptor binding	-	0.5448	54.48%
Aromatase binding	-	0.7583	75.83%
PPAR gamma	+	0.5295	52.95%
Honey bee toxicity	-	0.9676	96.76%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	-	0.5836	58.36%

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	95.73%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.71%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.50%	98.95%
CHEMBL3959	P16083	Quinone reductase 2	93.99%	89.49%
CHEMBL3401	O75469	Pregnane X receptor	90.72%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	88.76%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.58%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.53%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.89%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.53%	94.45%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.34%	83.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21597363
• LOTUS: LTS0160891
• wikiData: Q105267863