CID 5251321

Details

• Internal ID: bc105ce5-e1c9-4c5d-bca4-837f6edf9ac5
• Taxonomy: Organohalogen compounds > Vinyl halides > Vinyl bromides
• SMILES (Canonical): CC1C2C(CC=C(O2)CC(C=CC(O1)C=C=CBr)Cl)Br
• SMILES (Isomeric): CC1C2C(CC=C(O2)CC(C=CC(O1)C=C=CBr)Cl)Br
• InChI: InChI=1S/C15H17Br2ClO2/c1-10-15-14(17)7-6-13(20-15)9-11(18)4-5-12(19-10)3-2-8-16/h3-6,8,10-12,14-15H,7,9H2,1H3
• InChI Key: GTAXFXIOLOZIPX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₇Br₂ClO₂
• Molecular Weight: 424.55 g/mol
• Exact Mass: 423.92633 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.83
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.6581	65.81%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4600	46.00%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.8563	85.63%
OATP1B3 inhibitior	+	0.9568	95.68%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7887	78.87%
P-glycoprotein inhibitior	-	0.8785	87.85%
P-glycoprotein substrate	-	0.6641	66.41%
CYP3A4 substrate	+	0.5713	57.13%
CYP2C9 substrate	-	0.6035	60.35%
CYP2D6 substrate	-	0.7951	79.51%
CYP3A4 inhibition	-	0.7339	73.39%
CYP2C9 inhibition	-	0.6822	68.22%
CYP2C19 inhibition	-	0.5565	55.65%
CYP2D6 inhibition	-	0.9014	90.14%
CYP1A2 inhibition	-	0.5315	53.15%
CYP2C8 inhibition	-	0.7202	72.02%
CYP inhibitory promiscuity	-	0.5942	59.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.5393	53.93%
Eye corrosion	-	0.8345	83.45%
Eye irritation	-	0.9800	98.00%
Skin irritation	+	0.4892	48.92%
Skin corrosion	-	0.8251	82.51%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8536	85.36%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.5072	50.72%
skin sensitisation	-	0.5569	55.69%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.8622	86.22%
Acute Oral Toxicity (c)	III	0.6346	63.46%
Estrogen receptor binding	+	0.6405	64.05%
Androgen receptor binding	-	0.6672	66.72%
Thyroid receptor binding	-	0.6111	61.11%
Glucocorticoid receptor binding	+	0.5525	55.25%
Aromatase binding	-	0.4913	49.13%
PPAR gamma	+	0.5513	55.13%
Honey bee toxicity	-	0.6129	61.29%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.6503	65.03%

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	94.31%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.93%	94.73%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	88.74%	86.00%
CHEMBL2039	P27338	Monoamine oxidase B	87.62%	92.51%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.57%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.72%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.63%	89.34%
CHEMBL1871	P10275	Androgen Receptor	80.43%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5251321
• LOTUS: LTS0193211
• wikiData: Q105018388