CID 101380417

Details

• Internal ID: 323cba3c-36d4-42b4-927c-50cd87ad7ff1
• Taxonomy: Organoheterocyclic compounds > Oxocins
• SMILES (Canonical): CCC(C1CC(C(CC2CC(CC2O1)C=C=CBr)O)Br)Br
• SMILES (Isomeric): CCC([C@H]1C[C@@H]([C@@H](C[C@H]2C[C@@H](C[C@H]2O1)C=C=CBr)O)Br)Br
• InChI: InChI=1S/C16H23Br3O2/c1-2-12(18)16-9-13(19)14(20)8-11-6-10(4-3-5-17)7-15(11)21-16/h4-5,10-16,20H,2,6-9H2,1H3/t3?,10-,11+,12?,13-,14+,15+,16+/m0/s1
• InChI Key: GHNBYHYHPRVNAS-MWYQNPNGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₃Br₃O₂
• Molecular Weight: 487.10 g/mol
• Exact Mass: 485.92277 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.92
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.5485	54.85%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Lysosomes	0.6041	60.41%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.8639	86.39%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9122	91.22%
P-glycoprotein inhibitior	-	0.9025	90.25%
P-glycoprotein substrate	-	0.5767	57.67%
CYP3A4 substrate	+	0.5803	58.03%
CYP2C9 substrate	-	0.8005	80.05%
CYP2D6 substrate	-	0.6874	68.74%
CYP3A4 inhibition	-	0.7725	77.25%
CYP2C9 inhibition	-	0.7285	72.85%
CYP2C19 inhibition	-	0.6260	62.60%
CYP2D6 inhibition	-	0.9176	91.76%
CYP1A2 inhibition	-	0.6638	66.38%
CYP2C8 inhibition	-	0.7479	74.79%
CYP inhibitory promiscuity	-	0.6871	68.71%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7915	79.15%
Carcinogenicity (trinary)	Danger	0.4096	40.96%
Eye corrosion	-	0.9390	93.90%
Eye irritation	-	0.9556	95.56%
Skin irritation	-	0.5996	59.96%
Skin corrosion	-	0.8838	88.38%
Ames mutagenesis	+	0.5253	52.53%
Human Ether-a-go-go-Related Gene inhibition	-	0.5447	54.47%
Micronuclear	-	0.7167	71.67%
Hepatotoxicity	+	0.5448	54.48%
skin sensitisation	-	0.5437	54.37%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.6289	62.89%
Acute Oral Toxicity (c)	III	0.6800	68.00%
Estrogen receptor binding	+	0.6605	66.05%
Androgen receptor binding	-	0.6870	68.70%
Thyroid receptor binding	+	0.5455	54.55%
Glucocorticoid receptor binding	-	0.4859	48.59%
Aromatase binding	-	0.5930	59.30%
PPAR gamma	-	0.4934	49.34%
Honey bee toxicity	-	0.6801	68.01%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8675	86.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.12%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.46%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.28%	96.61%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	93.02%	95.58%
CHEMBL226	P30542	Adenosine A1 receptor	88.49%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.09%	97.09%
CHEMBL206	P03372	Estrogen receptor alpha	86.79%	97.64%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.82%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.61%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	83.92%	90.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.69%	98.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.60%	97.21%
CHEMBL3587	Q02750	Dual specificity mitogen-activated protein kinase kinase 1	82.10%	97.93%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.10%	97.47%
CHEMBL3401	O75469	Pregnane X receptor	80.33%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101380417
• LOTUS: LTS0188362
• wikiData: Q105008620