(2S,7R)-2-[(1S)-1-bromopropyl]-7-[(E,1R)-1-chlorohex-3-en-5-ynyl]-2,3,6,7-tetrahydrooxepine

Details

• Internal ID: 1e13764a-196f-49ef-a1ac-6840f99e3dd9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers
• IUPAC Name: (2S,7R)-2-[(1S)-1-bromopropyl]-7-[(E,1R)-1-chlorohex-3-en-5-ynyl]-2,3,6,7-tetrahydrooxepine
• InChI: InChI=1S/C15H20BrClO/c1-3-5-6-9-13(17)15-11-8-7-10-14(18-15)12(16)4-2/h1,5-8,12-15H,4,9-11H2,2H3/b6-5+/t12-,13+,14-,15+/m0/s1
• InChI Key: ZAQAXRPCNVAIRN-WHCSDBDNSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀BrClO
• Molecular Weight: 331.67 g/mol
• Exact Mass: 330.03861 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.45
• H-Bond Acceptor: 1
• 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	+	0.9949	99.49%
Caco-2	+	0.6341	63.41%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.3816	38.16%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.8265	82.65%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5670	56.70%
P-glycoprotein inhibitior	-	0.8571	85.71%
P-glycoprotein substrate	-	0.8645	86.45%
CYP3A4 substrate	+	0.5095	50.95%
CYP2C9 substrate	+	0.6077	60.77%
CYP2D6 substrate	-	0.7953	79.53%
CYP3A4 inhibition	-	0.9074	90.74%
CYP2C9 inhibition	-	0.6262	62.62%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.9059	90.59%
CYP1A2 inhibition	+	0.5295	52.95%
CYP2C8 inhibition	-	0.7466	74.66%
CYP inhibitory promiscuity	+	0.5200	52.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5823	58.23%
Carcinogenicity (trinary)	Non-required	0.4243	42.43%
Eye corrosion	-	0.5545	55.45%
Eye irritation	-	0.9849	98.49%
Skin irritation	+	0.5438	54.38%
Skin corrosion	+	0.5316	53.16%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4220	42.20%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.6087	60.87%
skin sensitisation	+	0.6250	62.50%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.6000	60.00%
Acute Oral Toxicity (c)	III	0.5301	53.01%
Estrogen receptor binding	+	0.5487	54.87%
Androgen receptor binding	-	0.7257	72.57%
Thyroid receptor binding	+	0.5150	51.50%
Glucocorticoid receptor binding	+	0.6199	61.99%
Aromatase binding	-	0.6907	69.07%
PPAR gamma	-	0.4860	48.60%
Honey bee toxicity	-	0.8577	85.77%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.8800	88.00%

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	93.04%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	91.74%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.73%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.53%	94.73%
CHEMBL230	P35354	Cyclooxygenase-2	88.90%	89.63%
CHEMBL2581	P07339	Cathepsin D	88.33%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.41%	95.56%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	86.83%	96.42%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.80%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.48%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	81.15%	95.93%

Plants that contains it

• Erigeron annuus

Cross-Links

• PubChem: 11142143
• NPASS: NPC168165