CID 162888471

Details

• Internal ID: e0866eac-b039-46f7-9fba-cf7655912d95
• Taxonomy: Organoheterocyclic compounds > Oxocins
• SMILES (Canonical): CCC(C1CC(C(CC2C(O1)CC(O2)C=C=CBr)O)Br)Br
• SMILES (Isomeric): CC[C@@H]([C@H]1C[C@@H]([C@@H](C[C@H]2[C@@H](O1)C[C@@H](O2)C=C=CBr)O)Br)Br
• InChI: InChI=1S/C15H21Br3O3/c1-2-10(17)13-7-11(18)12(19)8-15-14(21-13)6-9(20-15)4-3-5-16/h4-5,9-15,19H,2,6-8H2,1H3/t3?,9-,10-,11-,12+,13+,14-,15-/m0/s1
• InChI Key: WFSXIOIRHBENDQ-VQMJRWOUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁Br₃O₃
• Molecular Weight: 489.00 g/mol
• Exact Mass: 487.90203 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 4.05
• H-Bond Acceptor: 3
• 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	+	0.9961	99.61%
Caco-2	-	0.5356	53.56%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.4447	44.47%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.8777	87.77%
OATP1B3 inhibitior	+	0.9406	94.06%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9396	93.96%
P-glycoprotein inhibitior	-	0.8997	89.97%
P-glycoprotein substrate	-	0.6905	69.05%
CYP3A4 substrate	+	0.5604	56.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7120	71.20%
CYP3A4 inhibition	-	0.8913	89.13%
CYP2C9 inhibition	-	0.7795	77.95%
CYP2C19 inhibition	-	0.6666	66.66%
CYP2D6 inhibition	-	0.9149	91.49%
CYP1A2 inhibition	-	0.7016	70.16%
CYP2C8 inhibition	-	0.8227	82.27%
CYP inhibitory promiscuity	-	0.7088	70.88%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8671	86.71%
Carcinogenicity (trinary)	Danger	0.4691	46.91%
Eye corrosion	-	0.9666	96.66%
Eye irritation	-	0.9678	96.78%
Skin irritation	-	0.6704	67.04%
Skin corrosion	-	0.9050	90.50%
Ames mutagenesis	+	0.5556	55.56%
Human Ether-a-go-go-Related Gene inhibition	-	0.5633	56.33%
Micronuclear	-	0.7067	70.67%
Hepatotoxicity	+	0.5323	53.23%
skin sensitisation	-	0.7010	70.10%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.6942	69.42%
Acute Oral Toxicity (c)	III	0.5359	53.59%
Estrogen receptor binding	+	0.6432	64.32%
Androgen receptor binding	-	0.6822	68.22%
Thyroid receptor binding	+	0.5760	57.60%
Glucocorticoid receptor binding	+	0.6438	64.38%
Aromatase binding	-	0.5139	51.39%
PPAR gamma	+	0.6507	65.07%
Honey bee toxicity	-	0.6973	69.73%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8537	85.37%

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	98.22%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.09%	97.25%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.99%	95.58%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.09%	96.61%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.02%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.56%	97.21%
CHEMBL226	P30542	Adenosine A1 receptor	88.92%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.53%	97.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.42%	98.75%
CHEMBL230	P35354	Cyclooxygenase-2	82.61%	89.63%
CHEMBL2581	P07339	Cathepsin D	80.81%	98.95%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.24%	90.24%
CHEMBL206	P03372	Estrogen receptor alpha	80.19%	97.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162888471
• LOTUS: LTS0029731
• wikiData: Q105304179