CID 21632527

Details

• Internal ID: 20cfcdae-142a-44ee-8185-968d733f0663
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• SMILES (Canonical): CC1C(C2CC(C(O2)CC(C(CC(O1)C=C=CBr)O)Br)Br)Cl
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]2C[C@@H]([C@@H](O2)C[C@H]([C@H](C[C@H](O1)C=C=CBr)O)Br)Br)Cl
• InChI: InChI=1S/C15H20Br3ClO3/c1-8-15(19)14-7-11(18)13(22-14)6-10(17)12(20)5-9(21-8)3-2-4-16/h3-4,8-15,20H,5-7H2,1H3/t2?,8-,9+,10+,11-,12-,13-,14+,15-/m0/s1
• InChI Key: PNVXEWZNEKYTMJ-BHIJAYKMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀Br₃ClO₃
• Molecular Weight: 523.50 g/mol
• Exact Mass: 521.86306 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 4.27
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	-	0.6158	61.58%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4975	49.75%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8673	86.73%
OATP1B3 inhibitior	+	0.9450	94.50%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8512	85.12%
P-glycoprotein inhibitior	-	0.8772	87.72%
P-glycoprotein substrate	-	0.7495	74.95%
CYP3A4 substrate	+	0.5813	58.13%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.7602	76.02%
CYP3A4 inhibition	-	0.8709	87.09%
CYP2C9 inhibition	-	0.8159	81.59%
CYP2C19 inhibition	-	0.7516	75.16%
CYP2D6 inhibition	-	0.9236	92.36%
CYP1A2 inhibition	-	0.7020	70.20%
CYP2C8 inhibition	-	0.7800	78.00%
CYP inhibitory promiscuity	-	0.8152	81.52%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8071	80.71%
Carcinogenicity (trinary)	Danger	0.5316	53.16%
Eye corrosion	-	0.9465	94.65%
Eye irritation	-	0.9755	97.55%
Skin irritation	-	0.6793	67.93%
Skin corrosion	-	0.8898	88.98%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4754	47.54%
Micronuclear	-	0.6667	66.67%
Hepatotoxicity	+	0.5073	50.73%
skin sensitisation	-	0.7282	72.82%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.7179	71.79%
Acute Oral Toxicity (c)	III	0.5106	51.06%
Estrogen receptor binding	-	0.5493	54.93%
Androgen receptor binding	-	0.6842	68.42%
Thyroid receptor binding	+	0.6840	68.40%
Glucocorticoid receptor binding	+	0.6444	64.44%
Aromatase binding	+	0.5529	55.29%
PPAR gamma	+	0.5806	58.06%
Honey bee toxicity	-	0.4696	46.96%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.8448	84.48%

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	93.12%	91.11%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	91.90%	95.58%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	90.17%	97.31%
CHEMBL226	P30542	Adenosine A1 receptor	89.89%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.86%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.47%	96.61%
CHEMBL206	P03372	Estrogen receptor alpha	85.39%	97.64%
CHEMBL1951	P21397	Monoamine oxidase A	84.98%	91.49%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	83.03%	80.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.67%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21632527
• LOTUS: LTS0203587
• wikiData: Q104667669