CID 71623186

Details

• Internal ID: 4cb51d9c-ab24-40ac-82e4-ef18a3e65324
• Taxonomy: Organoheterocyclic compounds > Pyrroles > Pyrrole carboxylic acids and derivatives
• IUPAC Name: ethyl 4,5-dibromo-1H-pyrrole-2-carboxylate
• SMILES (Canonical): CCOC(=O)C1=CC(=C(N1)Br)Br
• SMILES (Isomeric): CCOC(=O)C1=CC(=C(N1)Br)Br
• InChI: InChI=1S/C7H7Br2NO2/c1-2-12-7(11)5-3-4(8)6(9)10-5/h3,10H,2H2,1H3
• InChI Key: RRAMGYRZSWRQBS-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₇Br₂NO₂
• Molecular Weight: 296.94 g/mol
• Exact Mass: 296.88230 g/mol
• Topological Polar Surface Area (TPSA): 42.10 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.72
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 516465-86-4
• CHEMBL4633063
• SCHEMBL21126993

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.5220	52.20%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6079	60.79%
OATP2B1 inhibitior	-	0.8623	86.23%
OATP1B1 inhibitior	+	0.9312	93.12%
OATP1B3 inhibitior	+	0.9524	95.24%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5187	51.87%
P-glycoprotein inhibitior	-	0.9774	97.74%
P-glycoprotein substrate	-	0.9541	95.41%
CYP3A4 substrate	-	0.5713	57.13%
CYP2C9 substrate	-	0.8111	81.11%
CYP2D6 substrate	-	0.8561	85.61%
CYP3A4 inhibition	-	0.8886	88.86%
CYP2C9 inhibition	+	0.5384	53.84%
CYP2C19 inhibition	+	0.6181	61.81%
CYP2D6 inhibition	-	0.9317	93.17%
CYP1A2 inhibition	+	0.9394	93.94%
CYP2C8 inhibition	-	0.7100	71.00%
CYP inhibitory promiscuity	+	0.7429	74.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7461	74.61%
Carcinogenicity (trinary)	Non-required	0.5608	56.08%
Eye corrosion	-	0.9266	92.66%
Eye irritation	+	0.9521	95.21%
Skin irritation	-	0.7078	70.78%
Skin corrosion	-	0.8513	85.13%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6902	69.02%
Micronuclear	+	0.6174	61.74%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8351	83.51%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.8399	83.99%
Acute Oral Toxicity (c)	III	0.5829	58.29%
Estrogen receptor binding	-	0.5919	59.19%
Androgen receptor binding	-	0.7421	74.21%
Thyroid receptor binding	-	0.6305	63.05%
Glucocorticoid receptor binding	-	0.5858	58.58%
Aromatase binding	-	0.6922	69.22%
PPAR gamma	-	0.5200	52.00%
Honey bee toxicity	-	0.9664	96.64%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6650	66.50%
Fish aquatic toxicity	+	0.8257	82.57%

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	97.29%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	89.97%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	89.49%	94.73%
CHEMBL2581	P07339	Cathepsin D	88.82%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.17%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	84.33%	90.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.87%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.17%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.93%	86.33%
CHEMBL4208	P20618	Proteasome component C5	82.92%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71623186
• LOTUS: LTS0137758
• wikiData: Q105243900