(2R,3R,4R,5R,7S)-3-(bromomethyl)-5-chloro-7-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxepan-4-ol

Details

• Internal ID: 2db08bbd-cbb1-4e50-84c6-3b9df4cacccd
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (2R,3R,4R,5R,7S)-3-(bromomethyl)-5-chloro-7-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxepan-4-ol
• InChI: InChI=1S/C15H21BrCl2O2/c1-3-5-6-7-11(17)14-8-12(18)15(19)10(9-16)13(4-2)20-14/h1,5-6,10-15,19H,4,7-9H2,2H3/b6-5-/t10-,11?,12+,13+,14-,15+/m0/s1
• InChI Key: MFEVKEHDTZDLJG-CFXZXSRLSA-N
• Popularity: 2 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: 4.20
• Atomic LogP (AlogP): 3.72
• 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	+	0.9849	98.49%
Caco-2	-	0.5185	51.85%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6325	63.25%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.8409	84.09%
OATP1B3 inhibitior	+	0.9375	93.75%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6800	68.00%
P-glycoprotein inhibitior	-	0.8278	82.78%
P-glycoprotein substrate	-	0.7520	75.20%
CYP3A4 substrate	+	0.5792	57.92%
CYP2C9 substrate	-	0.8071	80.71%
CYP2D6 substrate	-	0.8019	80.19%
CYP3A4 inhibition	-	0.6841	68.41%
CYP2C9 inhibition	-	0.6816	68.16%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8682	86.82%
CYP1A2 inhibition	-	0.6553	65.53%
CYP2C8 inhibition	-	0.6334	63.34%
CYP inhibitory promiscuity	-	0.5728	57.28%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6246	62.46%
Carcinogenicity (trinary)	Danger	0.4951	49.51%
Eye corrosion	-	0.9050	90.50%
Eye irritation	-	0.9917	99.17%
Skin irritation	-	0.6187	61.87%
Skin corrosion	-	0.7809	78.09%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3852	38.52%
Micronuclear	-	0.7267	72.67%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.6181	61.81%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5286	52.86%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.5898	58.98%
Acute Oral Toxicity (c)	III	0.5778	57.78%
Estrogen receptor binding	+	0.7592	75.92%
Androgen receptor binding	-	0.6779	67.79%
Thyroid receptor binding	+	0.6381	63.81%
Glucocorticoid receptor binding	+	0.6096	60.96%
Aromatase binding	-	0.6798	67.98%
PPAR gamma	-	0.7074	70.74%
Honey bee toxicity	-	0.7438	74.38%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9206	92.06%

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	96.48%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.47%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	95.23%	90.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.18%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.75%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.39%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	89.26%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	89.16%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.44%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.45%	98.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.95%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.01%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14803851
• LOTUS: LTS0223164
• wikiData: Q105162601