CID 163090590

Details

• Internal ID: 9ad8beda-2251-4709-ba88-dcde2aeef177
• Taxonomy: Organohalogen compounds > Vinyl halides > Vinyl bromides
• SMILES (Canonical): CC1C2(C(CC=C(O2)CC(C=CC(O1)C=C=CBr)Cl)Br)C
• SMILES (Isomeric): CC1C2(C(CC=C(O2)CC(C=CC(O1)C=C=CBr)Cl)Br)C
• InChI: InChI=1S/C16H19Br2ClO2/c1-11-16(2)15(18)8-7-14(21-16)10-12(19)5-6-13(20-11)4-3-9-17/h4-7,9,11-13,15H,8,10H2,1-2H3
• InChI Key: XPMLCFUIUABHBX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₉Br₂ClO₂
• Molecular Weight: 438.60 g/mol
• Exact Mass: 437.94198 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 5.22
• 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	+	0.9952	99.52%
Caco-2	+	0.5856	58.56%
Blood Brain Barrier	+	0.8771	87.71%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5260	52.60%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8507	85.07%
OATP1B3 inhibitior	+	0.9537	95.37%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8338	83.38%
P-glycoprotein inhibitior	-	0.8487	84.87%
P-glycoprotein substrate	-	0.6993	69.93%
CYP3A4 substrate	+	0.6213	62.13%
CYP2C9 substrate	-	0.6035	60.35%
CYP2D6 substrate	-	0.7951	79.51%
CYP3A4 inhibition	-	0.7078	70.78%
CYP2C9 inhibition	-	0.7341	73.41%
CYP2C19 inhibition	-	0.6428	64.28%
CYP2D6 inhibition	-	0.8987	89.87%
CYP1A2 inhibition	-	0.6376	63.76%
CYP2C8 inhibition	-	0.7333	73.33%
CYP inhibitory promiscuity	-	0.6357	63.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7168	71.68%
Carcinogenicity (trinary)	Non-required	0.5657	56.57%
Eye corrosion	-	0.9499	94.99%
Eye irritation	-	0.9967	99.67%
Skin irritation	-	0.5757	57.57%
Skin corrosion	-	0.8871	88.71%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8516	85.16%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.5527	55.27%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.9501	95.01%
Acute Oral Toxicity (c)	III	0.5187	51.87%
Estrogen receptor binding	+	0.8110	81.10%
Androgen receptor binding	+	0.5824	58.24%
Thyroid receptor binding	+	0.5135	51.35%
Glucocorticoid receptor binding	+	0.6707	67.07%
Aromatase binding	+	0.6649	66.49%
PPAR gamma	+	0.6060	60.60%
Honey bee toxicity	-	0.5624	56.24%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.8858	88.58%

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	96.42%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	96.37%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.79%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.31%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.83%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.55%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.08%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.63%	97.14%
CHEMBL230	P35354	Cyclooxygenase-2	84.00%	89.63%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.03%	86.00%
CHEMBL2581	P07339	Cathepsin D	82.43%	98.95%
CHEMBL1871	P10275	Androgen Receptor	81.59%	96.43%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.55%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.25%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163090590
• LOTUS: LTS0127194
• wikiData: Q105338840