CID 163065420

Details

• Internal ID: 6f68a0c5-eaf9-4649-b6b3-f22e28206d28
• Taxonomy: Organoheterocyclic compounds > Furofurans
• SMILES (Canonical): CC1C(O1)C2CC2C3=C(C4C(O3)CC(O4)C=C=CBr)Br
• SMILES (Isomeric): C[C@@H]1[C@H](O1)[C@H]2C[C@@H]2C3=C([C@H]4[C@@H](O3)C[C@@H](O4)C=C=CBr)Br
• InChI: InChI=1S/C15H16Br2O3/c1-7-13(18-7)9-6-10(9)14-12(17)15-11(20-14)5-8(19-15)3-2-4-16/h3-4,7-11,13,15H,5-6H2,1H3/t2?,7-,8+,9+,10+,11+,13+,15-/m1/s1
• InChI Key: DOBIJRXDCBLKRN-QDFPWEBMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆Br₂O₃
• Molecular Weight: 404.09 g/mol
• Exact Mass: 403.94457 g/mol
• Topological Polar Surface Area (TPSA): 31.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 3.64
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	-	0.5759	57.59%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.4465	44.65%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.8912	89.12%
OATP1B3 inhibitior	+	0.9545	95.45%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5239	52.39%
P-glycoprotein inhibitior	-	0.8619	86.19%
P-glycoprotein substrate	-	0.6934	69.34%
CYP3A4 substrate	+	0.5517	55.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7650	76.50%
CYP3A4 inhibition	-	0.7862	78.62%
CYP2C9 inhibition	-	0.6261	62.61%
CYP2C19 inhibition	-	0.5880	58.80%
CYP2D6 inhibition	-	0.9113	91.13%
CYP1A2 inhibition	-	0.5650	56.50%
CYP2C8 inhibition	-	0.6298	62.98%
CYP inhibitory promiscuity	+	0.6913	69.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7352	73.52%
Carcinogenicity (trinary)	Danger	0.4366	43.66%
Eye corrosion	-	0.9357	93.57%
Eye irritation	-	0.9431	94.31%
Skin irritation	-	0.6506	65.06%
Skin corrosion	-	0.8653	86.53%
Ames mutagenesis	-	0.5144	51.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.5833	58.33%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.6563	65.63%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.6921	69.21%
Acute Oral Toxicity (c)	III	0.4728	47.28%
Estrogen receptor binding	+	0.6959	69.59%
Androgen receptor binding	-	0.4930	49.30%
Thyroid receptor binding	+	0.5758	57.58%
Glucocorticoid receptor binding	+	0.5562	55.62%
Aromatase binding	+	0.6482	64.82%
PPAR gamma	+	0.6734	67.34%
Honey bee toxicity	-	0.6428	64.28%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.7669	76.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	92.15%	91.49%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	91.64%	95.58%
CHEMBL2039	P27338	Monoamine oxidase B	89.42%	92.51%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.66%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.26%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.36%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.97%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163065420
• LOTUS: LTS0066648
• wikiData: Q104985901