3-(1-Bromopropyl)-5-(1-chlorohex-3-en-5-ynyl)-4,8-dioxabicyclo[5.1.0]octane

Details

• Internal ID: e34fbaf9-ace8-41fa-b086-673d2d074e9f
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 3-(1-bromopropyl)-5-(1-chlorohex-3-en-5-ynyl)-4,8-dioxabicyclo[5.1.0]octane
• InChI: InChI=1S/C15H20BrClO2/c1-3-5-6-7-11(17)13-9-15-14(19-15)8-12(18-13)10(16)4-2/h1,5-6,10-15H,4,7-9H2,2H3
• InChI Key: SYCAFZZXXDLZEM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀BrClO₂
• Molecular Weight: 347.67 g/mol
• Exact Mass: 346.03352 g/mol
• Topological Polar Surface Area (TPSA): 21.80 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.66
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.6432	64.32%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4597	45.97%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8600	86.00%
OATP1B3 inhibitior	+	0.9483	94.83%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6404	64.04%
P-glycoprotein inhibitior	-	0.8289	82.89%
P-glycoprotein substrate	-	0.8098	80.98%
CYP3A4 substrate	+	0.5361	53.61%
CYP2C9 substrate	+	0.5971	59.71%
CYP2D6 substrate	-	0.7917	79.17%
CYP3A4 inhibition	-	0.8971	89.71%
CYP2C9 inhibition	-	0.6738	67.38%
CYP2C19 inhibition	-	0.5204	52.04%
CYP2D6 inhibition	-	0.8985	89.85%
CYP1A2 inhibition	-	0.5097	50.97%
CYP2C8 inhibition	-	0.7499	74.99%
CYP inhibitory promiscuity	-	0.5741	57.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5164	51.64%
Carcinogenicity (trinary)	Non-required	0.5172	51.72%
Eye corrosion	-	0.8491	84.91%
Eye irritation	-	0.9750	97.50%
Skin irritation	-	0.5560	55.60%
Skin corrosion	-	0.6975	69.75%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4569	45.69%
Micronuclear	-	0.6058	60.58%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.5363	53.63%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.5876	58.76%
Acute Oral Toxicity (c)	III	0.5619	56.19%
Estrogen receptor binding	+	0.7120	71.20%
Androgen receptor binding	-	0.7464	74.64%
Thyroid receptor binding	+	0.6748	67.48%
Glucocorticoid receptor binding	+	0.6974	69.74%
Aromatase binding	-	0.5949	59.49%
PPAR gamma	+	0.5796	57.96%
Honey bee toxicity	-	0.7349	73.49%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8410	84.10%

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	95.52%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.76%	97.25%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	91.31%	95.34%
CHEMBL226	P30542	Adenosine A1 receptor	88.24%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.66%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	86.27%	90.17%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	85.86%	96.42%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.27%	97.09%
CHEMBL333	P08253	Matrix metalloproteinase-2	85.15%	96.31%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.35%	95.56%
CHEMBL321	P14780	Matrix metalloproteinase 9	84.29%	92.12%
CHEMBL4072	P07858	Cathepsin B	83.23%	93.67%
CHEMBL2581	P07339	Cathepsin D	81.45%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.53%	92.86%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.14%	97.14%

Plants that contains it

• Magnolia obovata

Cross-Links

• PubChem: 73835625
• LOTUS: LTS0165717
• wikiData: Q105130301