CID 22832154

Details

• Internal ID: 7f235198-0522-4d23-8253-b7a29d6ef769
• Taxonomy: Organoheterocyclic compounds > Oxocins
• SMILES (Canonical): CCC1C(CC2C(O1)CC(C(CC(O2)C=C=CBr)Cl)Cl)Br
• SMILES (Isomeric): CC[C@@H]1[C@H](C[C@H]2[C@@H](O1)C[C@H]([C@H](C[C@@H](O2)C=C=CBr)Cl)Cl)Br
• InChI: InChI=1S/C15H20Br2Cl2O2/c1-2-13-10(17)7-14-15(21-13)8-12(19)11(18)6-9(20-14)4-3-5-16/h4-5,9-15H,2,6-8H2,1H3/t3?,9-,10-,11-,12+,13+,14-,15-/m0/s1
• InChI Key: DLWCNRZNBKQLBS-VQMJRWOUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀Br₂Cl₂O₂
• Molecular Weight: 463.00 g/mol
• Exact Mass: 461.91866 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 5.14
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.5299	52.99%
Blood Brain Barrier	+	0.8771	87.71%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.3963	39.63%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.8976	89.76%
OATP1B3 inhibitior	+	0.9469	94.69%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8358	83.58%
P-glycoprotein inhibitior	-	0.8452	84.52%
P-glycoprotein substrate	-	0.8209	82.09%
CYP3A4 substrate	+	0.5367	53.67%
CYP2C9 substrate	-	0.8080	80.80%
CYP2D6 substrate	-	0.7248	72.48%
CYP3A4 inhibition	-	0.8784	87.84%
CYP2C9 inhibition	-	0.6625	66.25%
CYP2C19 inhibition	+	0.5195	51.95%
CYP2D6 inhibition	-	0.9114	91.14%
CYP1A2 inhibition	-	0.5353	53.53%
CYP2C8 inhibition	-	0.7814	78.14%
CYP inhibitory promiscuity	+	0.5289	52.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7452	74.52%
Carcinogenicity (trinary)	Non-required	0.5682	56.82%
Eye corrosion	-	0.8749	87.49%
Eye irritation	-	0.9689	96.89%
Skin irritation	-	0.5958	59.58%
Skin corrosion	-	0.8493	84.93%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3630	36.30%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.4820	48.20%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.6967	69.67%
Acute Oral Toxicity (c)	III	0.6068	60.68%
Estrogen receptor binding	+	0.7343	73.43%
Androgen receptor binding	-	0.6329	63.29%
Thyroid receptor binding	+	0.8116	81.16%
Glucocorticoid receptor binding	+	0.6314	63.14%
Aromatase binding	-	0.5564	55.64%
PPAR gamma	+	0.6654	66.54%
Honey bee toxicity	-	0.5633	56.33%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.8668	86.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.10%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.11%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.30%	96.61%
CHEMBL228	P31645	Serotonin transporter	89.71%	95.51%
CHEMBL240	Q12809	HERG	89.15%	89.76%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.53%	89.34%
CHEMBL226	P30542	Adenosine A1 receptor	86.41%	95.93%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	86.00%	80.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.99%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.37%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.01%	97.09%
CHEMBL1871	P10275	Androgen Receptor	80.17%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 22832154
• LOTUS: LTS0215372
• wikiData: Q104984776