Calocerin A

Details

• Internal ID: ee02f429-3640-46e0-ba1d-9ad0398011c7
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 2-[(Z)-1-chloroprop-1-en-2-yl]-1-benzofuran-5-carboxamide
• InChI: InChI=1S/C12H10ClNO2/c1-7(6-13)11-5-9-4-8(12(14)15)2-3-10(9)16-11/h2-6H,1H3,(H2,14,15)/b7-6-
• InChI Key: HUGNXSRJPVDDNZ-SREVYHEPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀ClNO₂
• Molecular Weight: 235.66 g/mol
• Exact Mass: 235.0400063 g/mol
• Topological Polar Surface Area (TPSA): 56.20 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.13
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

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	+	0.6795	67.95%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Plasma membrane	0.3712	37.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9262	92.62%
OATP1B3 inhibitior	+	0.9551	95.51%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5970	59.70%
P-glycoprotein inhibitior	-	0.8723	87.23%
P-glycoprotein substrate	-	0.8993	89.93%
CYP3A4 substrate	-	0.5975	59.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8682	86.82%
CYP3A4 inhibition	-	0.7462	74.62%
CYP2C9 inhibition	-	0.6988	69.88%
CYP2C19 inhibition	-	0.5054	50.54%
CYP2D6 inhibition	-	0.8187	81.87%
CYP1A2 inhibition	+	0.7481	74.81%
CYP2C8 inhibition	-	0.6646	66.46%
CYP inhibitory promiscuity	+	0.5478	54.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5831	58.31%
Carcinogenicity (trinary)	Danger	0.4185	41.85%
Eye corrosion	-	0.9340	93.40%
Eye irritation	-	0.8192	81.92%
Skin irritation	-	0.6489	64.89%
Skin corrosion	-	0.9349	93.49%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4539	45.39%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.8089	80.89%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.6575	65.75%
Acute Oral Toxicity (c)	III	0.7127	71.27%
Estrogen receptor binding	+	0.8281	82.81%
Androgen receptor binding	+	0.5246	52.46%
Thyroid receptor binding	-	0.4917	49.17%
Glucocorticoid receptor binding	+	0.8563	85.63%
Aromatase binding	+	0.8688	86.88%
PPAR gamma	+	0.7325	73.25%
Honey bee toxicity	-	0.8771	87.71%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6653	66.53%
Fish aquatic toxicity	+	0.6757	67.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.15%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.62%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.52%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.41%	96.95%
CHEMBL4208	P20618	Proteasome component C5	87.02%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	86.56%	94.73%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.00%	94.42%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.79%	93.65%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.76%	99.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.46%	90.24%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.05%	87.67%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.60%	93.81%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585854
• LOTUS: LTS0273394
• wikiData: Q77493369