CID 162863760

Details

• Internal ID: efe9647a-a8ad-467c-8ad1-03de6234b942
• Taxonomy: Organohalogen compounds > Vinyl halides > Vinyl bromides
• SMILES (Canonical): CC1C2(C(CC(=C(O2)CC(C=CC(O1)C=C=CBr)Cl)Br)Br)C
• SMILES (Isomeric): CC1C2(C(CC(=C(O2)CC(C=CC(O1)C=C=CBr)Cl)Br)Br)C
• InChI: InChI=1S/C16H18Br3ClO2/c1-10-16(2)15(19)9-13(18)14(22-16)8-11(20)5-6-12(21-10)4-3-7-17/h4-7,10-12,15H,8-9H2,1-2H3
• InChI Key: GDHGBLCXHRSFRM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈Br₃ClO₂
• Molecular Weight: 517.50 g/mol
• Exact Mass: 515.85250 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 5.94
• 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	+	0.5131	51.31%
Blood Brain Barrier	+	0.8771	87.71%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5260	52.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8648	86.48%
OATP1B3 inhibitior	+	0.9537	95.37%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8383	83.83%
P-glycoprotein inhibitior	-	0.8421	84.21%
P-glycoprotein substrate	-	0.7228	72.28%
CYP3A4 substrate	+	0.6218	62.18%
CYP2C9 substrate	-	0.6032	60.32%
CYP2D6 substrate	-	0.8020	80.20%
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	-	0.7511	75.11%
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	-	0.9972	99.72%
Skin irritation	-	0.5757	57.57%
Skin corrosion	-	0.8871	88.71%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8399	83.99%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.5694	56.94%
skin sensitisation	-	0.5527	55.27%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.9140	91.40%
Acute Oral Toxicity (c)	III	0.5187	51.87%
Estrogen receptor binding	+	0.7331	73.31%
Androgen receptor binding	+	0.6307	63.07%
Thyroid receptor binding	+	0.6115	61.15%
Glucocorticoid receptor binding	+	0.6591	65.91%
Aromatase binding	+	0.6925	69.25%
PPAR gamma	+	0.6915	69.15%
Honey bee toxicity	-	0.5286	52.86%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7700	77.00%
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	96.05%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.80%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.26%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.86%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.86%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	85.58%	90.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.06%	97.14%
CHEMBL1871	P10275	Androgen Receptor	81.78%	96.43%
CHEMBL4208	P20618	Proteasome component C5	81.49%	90.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.65%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162863760
• LOTUS: LTS0125199
• wikiData: Q105006715