CID 21574512

Details

• Internal ID: 9e590a17-da72-4bc7-8f92-38d1c2045f27
• Taxonomy: Organoheterocyclic compounds > Furofurans
• SMILES (Canonical): CCC(=CC=CC1CC2C(O1)CC(O2)C=C=CBr)Br
• SMILES (Isomeric): CC/C(=C\C=C\[C@@H]1C[C@@H]2[C@H](O1)C[C@H](O2)C=C=CBr)/Br
• InChI: InChI=1S/C15H18Br2O2/c1-2-11(17)5-3-6-12-9-14-15(18-12)10-13(19-14)7-4-8-16/h3,5-8,12-15H,2,9-10H2,1H3/b6-3+,11-5+/t4?,12-,13-,14-,15-/m1/s1
• InChI Key: UEQYOOYTFGFGQB-RMJMCFQMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈Br₂O₂
• Molecular Weight: 390.11 g/mol
• Exact Mass: 389.96531 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 4.61
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7003	70.03%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Plasma membrane	0.4157	41.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9066	90.66%
OATP1B3 inhibitior	+	0.9538	95.38%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7264	72.64%
P-glycoprotein inhibitior	-	0.8545	85.45%
P-glycoprotein substrate	-	0.7909	79.09%
CYP3A4 substrate	+	0.5117	51.17%
CYP2C9 substrate	+	0.5953	59.53%
CYP2D6 substrate	-	0.7730	77.30%
CYP3A4 inhibition	-	0.9153	91.53%
CYP2C9 inhibition	-	0.6913	69.13%
CYP2C19 inhibition	-	0.5106	51.06%
CYP2D6 inhibition	-	0.8898	88.98%
CYP1A2 inhibition	+	0.5136	51.36%
CYP2C8 inhibition	-	0.7592	75.92%
CYP inhibitory promiscuity	+	0.5830	58.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6964	69.64%
Carcinogenicity (trinary)	Non-required	0.3919	39.19%
Eye corrosion	-	0.7838	78.38%
Eye irritation	-	0.8973	89.73%
Skin irritation	-	0.5851	58.51%
Skin corrosion	-	0.8173	81.73%
Ames mutagenesis	+	0.5956	59.56%
Human Ether-a-go-go-Related Gene inhibition	+	0.7181	71.81%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5699	56.99%
skin sensitisation	+	0.4877	48.77%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.6404	64.04%
Acute Oral Toxicity (c)	III	0.6901	69.01%
Estrogen receptor binding	+	0.7524	75.24%
Androgen receptor binding	-	0.7580	75.80%
Thyroid receptor binding	+	0.6834	68.34%
Glucocorticoid receptor binding	+	0.7378	73.78%
Aromatase binding	+	0.7178	71.78%
PPAR gamma	+	0.6645	66.45%
Honey bee toxicity	-	0.8462	84.62%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.7891	78.91%

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	96.66%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.26%	97.25%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.88%	97.21%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.34%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.00%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	84.79%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	84.51%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.65%	96.95%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.09%	90.24%
CHEMBL206	P03372	Estrogen receptor alpha	80.04%	97.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21574512
• LOTUS: LTS0028013
• wikiData: Q105202803