[4-(2-Acetyloxy-5-bromo-4-methylphenyl)-4,5-dimethylcyclopenten-1-yl]methyl acetate

Details

• Internal ID: dbaf38f1-720e-46e6-a459-9e4b285d4412
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [4-(2-acetyloxy-5-bromo-4-methylphenyl)-4,5-dimethylcyclopenten-1-yl]methyl acetate
• SMILES (Canonical): CC1C(=CCC1(C)C2=C(C=C(C(=C2)Br)C)OC(=O)C)COC(=O)C
• SMILES (Isomeric): CC1C(=CCC1(C)C2=C(C=C(C(=C2)Br)C)OC(=O)C)COC(=O)C
• InChI: InChI=1S/C19H23BrO4/c1-11-8-18(24-14(4)22)16(9-17(11)20)19(5)7-6-15(12(19)2)10-23-13(3)21/h6,8-9,12H,7,10H2,1-5H3
• InChI Key: ZJBRKOVNMIPAKM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₃BrO₄
• Molecular Weight: 395.30 g/mol
• Exact Mass: 394.07797 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.47
• H-Bond Acceptor: 4
• 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	+	0.9968	99.68%
Caco-2	+	0.7800	78.00%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8253	82.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8921	89.21%
OATP1B3 inhibitior	+	0.9189	91.89%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9147	91.47%
P-glycoprotein inhibitior	-	0.6378	63.78%
P-glycoprotein substrate	-	0.7120	71.20%
CYP3A4 substrate	+	0.5929	59.29%
CYP2C9 substrate	-	0.6017	60.17%
CYP2D6 substrate	-	0.8550	85.50%
CYP3A4 inhibition	-	0.7364	73.64%
CYP2C9 inhibition	+	0.5691	56.91%
CYP2C19 inhibition	-	0.5465	54.65%
CYP2D6 inhibition	-	0.9161	91.61%
CYP1A2 inhibition	+	0.5676	56.76%
CYP2C8 inhibition	+	0.5402	54.02%
CYP inhibitory promiscuity	+	0.5952	59.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6950	69.50%
Carcinogenicity (trinary)	Non-required	0.4837	48.37%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.7525	75.25%
Skin irritation	-	0.7464	74.64%
Skin corrosion	-	0.9696	96.96%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5651	56.51%
Micronuclear	-	0.6682	66.82%
Hepatotoxicity	+	0.6559	65.59%
skin sensitisation	-	0.7163	71.63%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5359	53.59%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.7489	74.89%
Acute Oral Toxicity (c)	III	0.5335	53.35%
Estrogen receptor binding	-	0.4769	47.69%
Androgen receptor binding	+	0.5804	58.04%
Thyroid receptor binding	+	0.6358	63.58%
Glucocorticoid receptor binding	+	0.8080	80.80%
Aromatase binding	+	0.5414	54.14%
PPAR gamma	+	0.6702	67.02%
Honey bee toxicity	-	0.7908	79.08%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.30%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.56%	91.11%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	92.97%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.84%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.61%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.41%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.64%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.45%	96.95%
CHEMBL2581	P07339	Cathepsin D	85.84%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.14%	91.07%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.50%	90.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.75%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.18%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.26%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162878054
• LOTUS: LTS0212777
• wikiData: Q105377768