Brocaeloid B

Details

• Internal ID: 2a462a2e-1d86-4e98-a46a-448668574b02
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: N-[2-(3-acetamidopropanoyl)phenyl]-2,2-dimethylbut-3-enamide
• InChI: InChI=1S/C17H22N2O3/c1-5-17(3,4)16(22)19-14-9-7-6-8-13(14)15(21)10-11-18-12(2)20/h5-9H,1,10-11H2,2-4H3,(H,18,20)(H,19,22)
• InChI Key: FROOGKVRWMYTPK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂N₂O₃
• Molecular Weight: 302.37 g/mol
• Exact Mass: 302.16304257 g/mol
• Topological Polar Surface Area (TPSA): 75.30 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.55
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• N-[2-(3-acetamidopropanoyl)phenyl]-2,2-dimethylbut-3-enamide
• N-(2-(3-acetamidopropanoyl)phenyl)-2,2-dimethylbut-3-enamide
• RefChem:121475
• CHEBI:217697

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9560	95.60%
Caco-2	-	0.6191	61.91%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8513	85.13%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9190	91.90%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.8272	82.72%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.4886	48.86%
P-glycoprotein inhibitior	-	0.8817	88.17%
P-glycoprotein substrate	-	0.6313	63.13%
CYP3A4 substrate	-	0.5436	54.36%
CYP2C9 substrate	-	0.6021	60.21%
CYP2D6 substrate	-	0.8717	87.17%
CYP3A4 inhibition	+	0.7149	71.49%
CYP2C9 inhibition	-	0.6432	64.32%
CYP2C19 inhibition	+	0.5077	50.77%
CYP2D6 inhibition	-	0.8354	83.54%
CYP1A2 inhibition	-	0.6651	66.51%
CYP2C8 inhibition	+	0.5290	52.90%
CYP inhibitory promiscuity	+	0.5182	51.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.6621	66.21%
Eye corrosion	-	0.9790	97.90%
Eye irritation	-	0.9835	98.35%
Skin irritation	-	0.7891	78.91%
Skin corrosion	-	0.9384	93.84%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4093	40.93%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8090	80.90%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.7932	79.32%
Acute Oral Toxicity (c)	III	0.6878	68.78%
Estrogen receptor binding	+	0.7191	71.91%
Androgen receptor binding	-	0.5590	55.90%
Thyroid receptor binding	+	0.5766	57.66%
Glucocorticoid receptor binding	-	0.5158	51.58%
Aromatase binding	+	0.6771	67.71%
PPAR gamma	+	0.7739	77.39%
Honey bee toxicity	-	0.8908	89.08%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8928	89.28%

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	96.08%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.96%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.48%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.51%	89.34%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	90.40%	87.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.97%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.63%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.29%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.19%	96.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.95%	81.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.36%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101906483
• LOTUS: LTS0090523
• wikiData: Q77500925