(3S,5R,6S)-3-bromo-5-chloro-6-[(E)-2-chloroethenyl]-2,2-dimethyloxane

Details

• Internal ID: 8f7d2ca6-9f66-46cb-9bda-81cf2b8686d1
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (3S,5R,6S)-3-bromo-5-chloro-6-[(E)-2-chloroethenyl]-2,2-dimethyloxane
• InChI: InChI=1S/C9H13BrCl2O/c1-9(2)8(10)5-6(12)7(13-9)3-4-11/h3-4,6-8H,5H2,1-2H3/b4-3+/t6-,7+,8+/m1/s1
• InChI Key: ZMBWHBPSAIFJJF-CWDMSPMMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₃BrCl₂O
• Molecular Weight: 288.01 g/mol
• Exact Mass: 285.95268 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.68
• H-Bond Acceptor: 1
• 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	+	0.9921	99.21%
Caco-2	+	0.5353	53.53%
Blood Brain Barrier	+	0.9271	92.71%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4813	48.13%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9274	92.74%
OATP1B3 inhibitior	+	0.9555	95.55%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9771	97.71%
P-glycoprotein inhibitior	-	0.9513	95.13%
P-glycoprotein substrate	-	0.9383	93.83%
CYP3A4 substrate	+	0.5541	55.41%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.7766	77.66%
CYP3A4 inhibition	-	0.8271	82.71%
CYP2C9 inhibition	-	0.5736	57.36%
CYP2C19 inhibition	+	0.5957	59.57%
CYP2D6 inhibition	-	0.9043	90.43%
CYP1A2 inhibition	-	0.6141	61.41%
CYP2C8 inhibition	-	0.8226	82.26%
CYP inhibitory promiscuity	-	0.5504	55.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6689	66.89%
Carcinogenicity (trinary)	Non-required	0.6105	61.05%
Eye corrosion	-	0.7450	74.50%
Eye irritation	-	0.8415	84.15%
Skin irritation	+	0.5974	59.74%
Skin corrosion	-	0.7794	77.94%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5702	57.02%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5801	58.01%
skin sensitisation	+	0.6161	61.61%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.8074	80.74%
Acute Oral Toxicity (c)	III	0.7071	70.71%
Estrogen receptor binding	-	0.7868	78.68%
Androgen receptor binding	-	0.7859	78.59%
Thyroid receptor binding	+	0.5402	54.02%
Glucocorticoid receptor binding	-	0.6502	65.02%
Aromatase binding	-	0.9390	93.90%
PPAR gamma	-	0.7987	79.87%
Honey bee toxicity	+	0.6571	65.71%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.8982	89.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.70%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.39%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	87.36%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.99%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.75%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.92%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.01%	96.61%
CHEMBL301	P24941	Cyclin-dependent kinase 2	81.92%	91.23%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.88%	85.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.16%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101598511
• LOTUS: LTS0015545
• wikiData: Q105379333