(2S,3aS,5R,7Z,9aS)-2-(3-bromopropa-1,2-dienyl)-5-(1-bromopropyl)-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocine

Details

• Internal ID: d6e5dc02-09a6-403a-b6bb-ade0f366cae2
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: (2S,3aS,5R,7Z,9aS)-2-(3-bromopropa-1,2-dienyl)-5-(1-bromopropyl)-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocine
• InChI: InChI=1S/C15H20Br2O2/c1-2-12(17)13-7-3-4-8-14-15(19-13)10-11(18-14)6-5-9-16/h3-4,6,9,11-15H,2,7-8,10H2,1H3/b4-3-/t5?,11-,12?,13-,14+,15+/m1/s1
• InChI Key: ZFUYDSOHVJVQNB-VFLSAFHXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀Br₂O₂
• Molecular Weight: 392.13 g/mol
• Exact Mass: 391.98096 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.48
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6597	65.97%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Plasma membrane	0.4367	43.67%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.8772	87.72%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8075	80.75%
P-glycoprotein inhibitior	-	0.8897	88.97%
P-glycoprotein substrate	-	0.7250	72.50%
CYP3A4 substrate	+	0.5202	52.02%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.7525	75.25%
CYP3A4 inhibition	-	0.9429	94.29%
CYP2C9 inhibition	-	0.6979	69.79%
CYP2C19 inhibition	+	0.5103	51.03%
CYP2D6 inhibition	-	0.8898	88.98%
CYP1A2 inhibition	+	0.5248	52.48%
CYP2C8 inhibition	-	0.7589	75.89%
CYP inhibitory promiscuity	+	0.5109	51.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7064	70.64%
Carcinogenicity (trinary)	Non-required	0.3856	38.56%
Eye corrosion	-	0.7950	79.50%
Eye irritation	-	0.9662	96.62%
Skin irritation	-	0.5719	57.19%
Skin corrosion	-	0.8125	81.25%
Ames mutagenesis	+	0.5156	51.56%
Human Ether-a-go-go-Related Gene inhibition	-	0.3684	36.84%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.5449	54.49%
skin sensitisation	+	0.4854	48.54%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.7122	71.22%
Acute Oral Toxicity (c)	III	0.7142	71.42%
Estrogen receptor binding	+	0.6383	63.83%
Androgen receptor binding	-	0.7003	70.03%
Thyroid receptor binding	-	0.5089	50.89%
Glucocorticoid receptor binding	+	0.6016	60.16%
Aromatase binding	-	0.6213	62.13%
PPAR gamma	+	0.5209	52.09%
Honey bee toxicity	-	0.7238	72.38%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.7571	75.71%

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	97.32%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.59%	97.25%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.84%	97.21%
CHEMBL221	P23219	Cyclooxygenase-1	88.92%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.95%	96.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.25%	96.61%
CHEMBL230	P35354	Cyclooxygenase-2	85.44%	89.63%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.43%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	82.94%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.94%	86.33%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.32%	90.24%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.25%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.01%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21597391
• LOTUS: LTS0097414
• wikiData: Q105374780