Zahukzpzpaoxtk-awvlbqfqsa-

Details

• Internal ID: d7e9d289-bb82-4737-966f-29c264fbb38b
• Taxonomy: Organoheterocyclic compounds > Furofurans
• SMILES (Canonical): CCC1C2CC2C3(O1)C(C4C(O3)CC(O4)C=C=CBr)Br
• SMILES (Isomeric): CC[C@H]1[C@@H]2C[C@@H]2[C@]3(O1)[C@@H]([C@@H]4[C@H](O3)C[C@H](O4)C=C=CBr)Br
• InChI: InChI=1S/C15H18Br2O3/c1-2-11-9-7-10(9)15(19-11)14(17)13-12(20-15)6-8(18-13)4-3-5-16/h4-5,8-14H,2,6-7H2,1H3/t3?,8-,9-,10+,11+,12-,13+,14-,15-/m1/s1
• InChI Key: ZAHUKZPZPAOXTK-AWVLBQFQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈Br₂O₃
• Molecular Weight: 406.11 g/mol
• Exact Mass: 405.96022 g/mol
• Topological Polar Surface Area (TPSA): 27.70 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.51
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• InChI=1/C15H18Br2O3/c1-2-11-9-7-10(9)15(19-11)14(17)13-12(20-15)6-8(18-13)4-3-5-16/h4-5,8-14H,2,6-7H2,1H3/t3-,8+,9+,10-,11-,12+,13-,14+,15+/m0/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9879	98.79%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.3667	36.67%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.8998	89.98%
OATP1B3 inhibitior	+	0.9444	94.44%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9139	91.39%
P-glycoprotein inhibitior	-	0.8181	81.81%
P-glycoprotein substrate	-	0.6895	68.95%
CYP3A4 substrate	+	0.6064	60.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7831	78.31%
CYP3A4 inhibition	-	0.9026	90.26%
CYP2C9 inhibition	-	0.6484	64.84%
CYP2C19 inhibition	-	0.5476	54.76%
CYP2D6 inhibition	-	0.8938	89.38%
CYP1A2 inhibition	-	0.6287	62.87%
CYP2C8 inhibition	-	0.5924	59.24%
CYP inhibitory promiscuity	+	0.5115	51.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7883	78.83%
Carcinogenicity (trinary)	Non-required	0.4815	48.15%
Eye corrosion	-	0.9272	92.72%
Eye irritation	-	0.9676	96.76%
Skin irritation	-	0.7058	70.58%
Skin corrosion	-	0.9004	90.04%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5346	53.46%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.5199	51.99%
skin sensitisation	-	0.6343	63.43%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5631	56.31%
Acute Oral Toxicity (c)	III	0.6359	63.59%
Estrogen receptor binding	+	0.7469	74.69%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6912	69.12%
Glucocorticoid receptor binding	+	0.5680	56.80%
Aromatase binding	+	0.6409	64.09%
PPAR gamma	-	0.5218	52.18%
Honey bee toxicity	-	0.5125	51.25%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9253	92.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.50%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.93%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.58%	97.25%
CHEMBL230	P35354	Cyclooxygenase-2	92.62%	89.63%
CHEMBL226	P30542	Adenosine A1 receptor	90.80%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.98%	97.09%
CHEMBL206	P03372	Estrogen receptor alpha	87.58%	97.64%
CHEMBL221	P23219	Cyclooxygenase-1	84.65%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.26%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.53%	96.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.80%	95.17%
CHEMBL202	P00374	Dihydrofolate reductase	81.71%	89.92%
CHEMBL1871	P10275	Androgen Receptor	80.83%	96.43%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.25%	97.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.13%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21574510
• LOTUS: LTS0196931
• wikiData: Q105369874