Bermudenynol

Details

• Internal ID: 8217db93-e5b3-491c-89ba-5a3ba2ef6693
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: (Z,1S,2S)-1-[(2R,3S,5E,8R)-3-bromo-5-chloro-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-2-chlorohex-3-en-5-yn-1-ol
• InChI: InChI=1S/C15H19BrCl2O2/c1-3-5-6-12(18)15(19)14-8-7-10(17)9-11(16)13(4-2)20-14/h1,5-7,11-15,19H,4,8-9H2,2H3/b6-5-,10-7+/t11-,12-,13+,14+,15+/m0/s1
• InChI Key: UHVDBXSAVVOELD-AMDRLZJCSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₉BrCl₂O₂
• Molecular Weight: 382.10 g/mol
• Exact Mass: 379.99455 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.99
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• DTXSID301043561
• 83474-72-0

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.5069	50.69%
Blood Brain Barrier	+	0.7771	77.71%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5195	51.95%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8390	83.90%
OATP1B3 inhibitior	+	0.9358	93.58%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6163	61.63%
P-glycoprotein inhibitior	-	0.8552	85.52%
P-glycoprotein substrate	-	0.7658	76.58%
CYP3A4 substrate	+	0.5802	58.02%
CYP2C9 substrate	-	0.6064	60.64%
CYP2D6 substrate	-	0.8012	80.12%
CYP3A4 inhibition	-	0.7250	72.50%
CYP2C9 inhibition	-	0.5763	57.63%
CYP2C19 inhibition	+	0.5102	51.02%
CYP2D6 inhibition	-	0.8909	89.09%
CYP1A2 inhibition	-	0.5986	59.86%
CYP2C8 inhibition	-	0.5586	55.86%
CYP inhibitory promiscuity	+	0.5808	58.08%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6253	62.53%
Carcinogenicity (trinary)	Danger	0.4223	42.23%
Eye corrosion	-	0.9030	90.30%
Eye irritation	-	0.9955	99.55%
Skin irritation	-	0.6123	61.23%
Skin corrosion	-	0.8158	81.58%
Ames mutagenesis	-	0.5970	59.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5064	50.64%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.6213	62.13%
skin sensitisation	+	0.5130	51.30%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.6823	68.23%
Acute Oral Toxicity (c)	III	0.5681	56.81%
Estrogen receptor binding	+	0.6125	61.25%
Androgen receptor binding	-	0.6570	65.70%
Thyroid receptor binding	+	0.5594	55.94%
Glucocorticoid receptor binding	+	0.5703	57.03%
Aromatase binding	-	0.7225	72.25%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.7966	79.66%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9290	92.90%

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	95.72%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.47%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.13%	96.09%
CHEMBL2039	P27338	Monoamine oxidase B	93.04%	92.51%
CHEMBL2581	P07339	Cathepsin D	92.39%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.33%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.70%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.19%	89.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.78%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.68%	98.75%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.05%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.46%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.25%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	80.44%	90.17%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	80.24%	96.42%
CHEMBL4208	P20618	Proteasome component C5	80.05%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23427015
• LOTUS: LTS0274332
• wikiData: Q105273114