2-(1-Bromopropyl)-5-chloro-7-(1-chlorohex-3-en-5-ynyl)oxepan-4-ol

Details

• Internal ID: 4d9e4512-5eaf-43c3-bb03-76a863d739b5
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 2-(1-bromopropyl)-5-chloro-7-(1-chlorohex-3-en-5-ynyl)oxepan-4-ol
• InChI: InChI=1S/C15H21BrCl2O2/c1-3-5-6-7-11(17)15-8-12(18)13(19)9-14(20-15)10(16)4-2/h1,5-6,10-15,19H,4,7-9H2,2H3
• InChI Key: YHVFINYCOUVCNK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁BrCl₂O₂
• Molecular Weight: 384.10 g/mol
• Exact Mass: 382.01020 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.86
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4959	49.59%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.8184	81.84%
OATP1B3 inhibitior	+	0.9346	93.46%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7872	78.72%
P-glycoprotein inhibitior	-	0.8623	86.23%
P-glycoprotein substrate	-	0.7335	73.35%
CYP3A4 substrate	+	0.5660	56.60%
CYP2C9 substrate	-	0.6070	60.70%
CYP2D6 substrate	-	0.7919	79.19%
CYP3A4 inhibition	-	0.7137	71.37%
CYP2C9 inhibition	-	0.7071	70.71%
CYP2C19 inhibition	-	0.5330	53.30%
CYP2D6 inhibition	-	0.8876	88.76%
CYP1A2 inhibition	-	0.7073	70.73%
CYP2C8 inhibition	-	0.7362	73.62%
CYP inhibitory promiscuity	-	0.6511	65.11%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5946	59.46%
Carcinogenicity (trinary)	Danger	0.4750	47.50%
Eye corrosion	-	0.9229	92.29%
Eye irritation	-	0.9927	99.27%
Skin irritation	-	0.5940	59.40%
Skin corrosion	-	0.8022	80.22%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4949	49.49%
Micronuclear	-	0.6867	68.67%
Hepatotoxicity	+	0.6304	63.04%
skin sensitisation	-	0.5660	56.60%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.5064	50.64%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5973	59.73%
Estrogen receptor binding	+	0.7432	74.32%
Androgen receptor binding	-	0.7352	73.52%
Thyroid receptor binding	+	0.6659	66.59%
Glucocorticoid receptor binding	+	0.6764	67.64%
Aromatase binding	-	0.6810	68.10%
PPAR gamma	-	0.5339	53.39%
Honey bee toxicity	-	0.6983	69.83%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.8733	87.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	95.33%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.06%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	91.56%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.11%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.04%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.80%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.30%	86.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.00%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	85.76%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.42%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.29%	96.95%
CHEMBL2581	P07339	Cathepsin D	85.19%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.23%	97.09%
CHEMBL230	P35354	Cyclooxygenase-2	83.16%	89.63%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.31%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73835626
• LOTUS: LTS0010786
• wikiData: Q105348626