1-(6-Bromo-5-ethyl-4,9-dioxabicyclo[6.1.0]nonan-3-yl)-2-chlorohex-3-en-5-yn-1-ol

Details

• Internal ID: 9dba9bff-1a0a-4a25-84d4-a902d3001fd1
• Taxonomy: Organohalogen compounds > Halohydrins > Chlorohydrins
• IUPAC Name: 1-(6-bromo-5-ethyl-4,9-dioxabicyclo[6.1.0]nonan-3-yl)-2-chlorohex-3-en-5-yn-1-ol
• InChI: InChI=1S/C15H20BrClO3/c1-3-5-6-10(17)15(18)14-8-13-12(20-13)7-9(16)11(4-2)19-14/h1,5-6,9-15,18H,4,7-8H2,2H3
• InChI Key: LCMJLOAUBZVHDH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀BrClO₃
• Molecular Weight: 363.67 g/mol
• Exact Mass: 362.02843 g/mol
• Topological Polar Surface Area (TPSA): 42.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.63
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	-	0.6994	69.94%
Blood Brain Barrier	+	0.6521	65.21%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.4448	44.48%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.8841	88.41%
OATP1B3 inhibitior	+	0.9389	93.89%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9172	91.72%
P-glycoprotein inhibitior	-	0.8775	87.75%
P-glycoprotein substrate	-	0.7659	76.59%
CYP3A4 substrate	+	0.5763	57.63%
CYP2C9 substrate	-	0.8035	80.35%
CYP2D6 substrate	-	0.7893	78.93%
CYP3A4 inhibition	-	0.8505	85.05%
CYP2C9 inhibition	-	0.6715	67.15%
CYP2C19 inhibition	-	0.5567	55.67%
CYP2D6 inhibition	-	0.8940	89.40%
CYP1A2 inhibition	-	0.6306	63.06%
CYP2C8 inhibition	-	0.6993	69.93%
CYP inhibitory promiscuity	-	0.6458	64.58%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6532	65.32%
Carcinogenicity (trinary)	Danger	0.4388	43.88%
Eye corrosion	-	0.9512	95.12%
Eye irritation	-	0.9900	99.00%
Skin irritation	-	0.6424	64.24%
Skin corrosion	-	0.8434	84.34%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5617	56.17%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6659	66.59%
skin sensitisation	-	0.6364	63.64%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5251	52.51%
Acute Oral Toxicity (c)	III	0.4876	48.76%
Estrogen receptor binding	+	0.5824	58.24%
Androgen receptor binding	-	0.6726	67.26%
Thyroid receptor binding	+	0.6568	65.68%
Glucocorticoid receptor binding	-	0.4783	47.83%
Aromatase binding	-	0.6449	64.49%
PPAR gamma	-	0.6015	60.15%
Honey bee toxicity	-	0.7005	70.05%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9195	91.95%

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	97.19%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.44%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.07%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.56%	97.09%
CHEMBL206	P03372	Estrogen receptor alpha	88.10%	97.64%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.06%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.58%	94.45%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.36%	97.47%
CHEMBL1871	P10275	Androgen Receptor	82.02%	96.43%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	81.93%	96.11%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.14%	95.58%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.57%	89.34%
CHEMBL226	P30542	Adenosine A1 receptor	80.56%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	80.27%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.01%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73818198
• LOTUS: LTS0016250
• wikiData: Q105149891