(2R)-2-[(2S,3R,5S)-3,5-dibromo-2,6-dichloro-6-methylheptan-2-yl]oxirane

Details

• Internal ID: 4f055dcf-6e22-4359-84e0-e987d8775eaf
• Taxonomy: Organoheterocyclic compounds > Epoxides
• IUPAC Name: (2R)-2-[(2S,3R,5S)-3,5-dibromo-2,6-dichloro-6-methylheptan-2-yl]oxirane
• InChI: InChI=1S/C10H16Br2Cl2O/c1-9(2,13)6(11)4-7(12)10(3,14)8-5-15-8/h6-8H,4-5H2,1-3H3/t6-,7+,8+,10+/m0/s1
• InChI Key: WEHGQQRMZAEXFT-OKJYPTKPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆Br₂Cl₂O
• Molecular Weight: 382.94 g/mol
• Exact Mass: 381.89245 g/mol
• Topological Polar Surface Area (TPSA): 12.50 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.32
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	-	0.5228	52.28%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4827	48.27%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.9372	93.72%
OATP1B3 inhibitior	+	0.9456	94.56%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8702	87.02%
P-glycoprotein inhibitior	-	0.9327	93.27%
P-glycoprotein substrate	-	0.8320	83.20%
CYP3A4 substrate	-	0.5171	51.71%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.7667	76.67%
CYP3A4 inhibition	-	0.9707	97.07%
CYP2C9 inhibition	-	0.6615	66.15%
CYP2C19 inhibition	+	0.5262	52.62%
CYP2D6 inhibition	-	0.8895	88.95%
CYP1A2 inhibition	-	0.5876	58.76%
CYP2C8 inhibition	-	0.9476	94.76%
CYP inhibitory promiscuity	-	0.7739	77.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5138	51.38%
Carcinogenicity (trinary)	Non-required	0.5576	55.76%
Eye corrosion	+	0.6449	64.49%
Eye irritation	-	0.6448	64.48%
Skin irritation	+	0.5462	54.62%
Skin corrosion	-	0.8180	81.80%
Ames mutagenesis	+	0.7222	72.22%
Human Ether-a-go-go-Related Gene inhibition	-	0.5954	59.54%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.6306	63.06%
skin sensitisation	+	0.5732	57.32%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.5857	58.57%
Acute Oral Toxicity (c)	III	0.7153	71.53%
Estrogen receptor binding	-	0.6830	68.30%
Androgen receptor binding	-	0.7428	74.28%
Thyroid receptor binding	-	0.6329	63.29%
Glucocorticoid receptor binding	-	0.5935	59.35%
Aromatase binding	-	0.7494	74.94%
PPAR gamma	-	0.6594	65.94%
Honey bee toxicity	-	0.7421	74.21%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.6873	68.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.30%	97.25%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.54%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.47%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.65%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.70%	97.09%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	82.22%	95.34%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.54%	97.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.60%	96.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.51%	98.75%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.50%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163036262
• LOTUS: LTS0240829
• wikiData: Q105302990