2-Chloro-1-(2,4-dibromophenyl)vinyl diethyl phosphate

Details

• Internal ID: b37ccb56-933f-4b85-8c43-36c43009c311
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: [(E)-2-chloro-1-(2,4-dibromophenyl)ethenyl] diethyl phosphate
• SMILES (Canonical): CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Br)Br
• SMILES (Isomeric): CCOP(=O)(OCC)O/C(=C/Cl)/C1=C(C=C(C=C1)Br)Br
• InChI: InChI=1S/C12H14Br2ClO4P/c1-3-17-20(16,18-4-2)19-12(8-15)10-6-5-9(13)7-11(10)14/h5-8H,3-4H2,1-2H3/b12-8+
• InChI Key: KHQZEDPNQABKFN-XYOKQWHBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄Br₂ClO₄P
• Molecular Weight: 448.47 g/mol
• Exact Mass: 447.86645 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 5.95
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• 37913-81-8
• RefChem:1095354
• BRN 2300643
• SD-8446
• 2-Chloro-1-(2,4-dibromophenyl)vinyl diethyl phosphate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9832	98.32%
Caco-2	+	0.7440	74.40%
Blood Brain Barrier	+	0.7021	70.21%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8477	84.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9353	93.53%
OATP1B3 inhibitior	+	0.9468	94.68%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5392	53.92%
P-glycoprotein inhibitior	-	0.8040	80.40%
P-glycoprotein substrate	-	0.9494	94.94%
CYP3A4 substrate	+	0.5104	51.04%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7672	76.72%
CYP3A4 inhibition	-	0.8770	87.70%
CYP2C9 inhibition	-	0.6514	65.14%
CYP2C19 inhibition	+	0.5119	51.19%
CYP2D6 inhibition	-	0.8964	89.64%
CYP1A2 inhibition	-	0.5567	55.67%
CYP2C8 inhibition	-	0.5917	59.17%
CYP inhibitory promiscuity	+	0.7388	73.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5758	57.58%
Carcinogenicity (trinary)	Non-required	0.5177	51.77%
Eye corrosion	-	0.8638	86.38%
Eye irritation	+	0.6003	60.03%
Skin irritation	-	0.7311	73.11%
Skin corrosion	-	0.9047	90.47%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4192	41.92%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.7285	72.85%
skin sensitisation	-	0.5639	56.39%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5486	54.86%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.5755	57.55%
Acute Oral Toxicity (c)	I	0.7756	77.56%
Estrogen receptor binding	+	0.9064	90.64%
Androgen receptor binding	+	0.8379	83.79%
Thyroid receptor binding	+	0.7058	70.58%
Glucocorticoid receptor binding	-	0.4631	46.31%
Aromatase binding	+	0.8233	82.33%
PPAR gamma	+	0.7793	77.93%
Honey bee toxicity	+	0.9003	90.03%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6145	61.45%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	93.87%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.58%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.50%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.04%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.10%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.50%	89.34%
CHEMBL4208	P20618	Proteasome component C5	86.43%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.71%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.17%	98.95%
CHEMBL240	Q12809	HERG	83.41%	89.76%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.09%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.62%	96.00%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	80.06%	94.01%

Plants that contains it

• Trivalvaria costata

Cross-Links

• PubChem: 6445631
• NPASS: NPC292075