(2S,3R,5R)-3-bromo-5-[(2R)-2-bromo-1-chloropropan-2-yl]-2-[(E)-2-bromoethenyl]-2-methyloxolane

Details

• Internal ID: 8aa73172-b0ba-417b-8fb5-8d2067837d4f
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (2S,3R,5R)-3-bromo-5-[(2R)-2-bromo-1-chloropropan-2-yl]-2-[(E)-2-bromoethenyl]-2-methyloxolane
• InChI: InChI=1S/C10H14Br3ClO/c1-9(13,6-14)8-5-7(12)10(2,15-8)3-4-11/h3-4,7-8H,5-6H2,1-2H3/b4-3+/t7-,8-,9+,10+/m1/s1
• InChI Key: WZBGMRRSJBIOSX-AGDSKLNSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄Br₃ClO
• Molecular Weight: 425.38 g/mol
• Exact Mass: 423.82628 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.60
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.5991	59.91%
Blood Brain Barrier	+	0.8771	87.71%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5033	50.33%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8982	89.82%
OATP1B3 inhibitior	+	0.9385	93.85%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9569	95.69%
P-glycoprotein inhibitior	-	0.9459	94.59%
P-glycoprotein substrate	-	0.9076	90.76%
CYP3A4 substrate	+	0.5906	59.06%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.7727	77.27%
CYP3A4 inhibition	-	0.7586	75.86%
CYP2C9 inhibition	-	0.6492	64.92%
CYP2C19 inhibition	+	0.5136	51.36%
CYP2D6 inhibition	-	0.8665	86.65%
CYP1A2 inhibition	-	0.6052	60.52%
CYP2C8 inhibition	-	0.7936	79.36%
CYP inhibitory promiscuity	+	0.5552	55.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6089	60.89%
Carcinogenicity (trinary)	Non-required	0.4589	45.89%
Eye corrosion	-	0.7910	79.10%
Eye irritation	-	0.8393	83.93%
Skin irritation	-	0.5591	55.91%
Skin corrosion	-	0.7489	74.89%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6187	61.87%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.7301	73.01%
skin sensitisation	+	0.6480	64.80%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.6024	60.24%
Acute Oral Toxicity (c)	III	0.5359	53.59%
Estrogen receptor binding	-	0.4929	49.29%
Androgen receptor binding	-	0.7128	71.28%
Thyroid receptor binding	-	0.6128	61.28%
Glucocorticoid receptor binding	+	0.5407	54.07%
Aromatase binding	-	0.7612	76.12%
PPAR gamma	-	0.6650	66.50%
Honey bee toxicity	-	0.7270	72.70%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9622	96.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	99.62%	89.76%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.47%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.10%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.51%	96.61%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.49%	96.77%
CHEMBL230	P35354	Cyclooxygenase-2	88.13%	89.63%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.99%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.67%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	83.16%	94.73%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.92%	97.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.19%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.07%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163040273
• LOTUS: LTS0147519
• wikiData: Q105322937