(3S,6R)-6-bromo-6-[(2S,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-methylhex-1-en-3-ol

Details

• Internal ID: 65dd7ad8-ea60-4e9e-a63f-52c9acec6586
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (3S,6R)-6-bromo-6-[(2S,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-3-methylhex-1-en-3-ol
• InChI: InChI=1S/C15H26Br2O2/c1-6-14(4,18)9-7-12(17)15(5)10-8-11(16)13(2,3)19-15/h6,11-12,18H,1,7-10H2,2-5H3/t11-,12+,14+,15-/m0/s1
• InChI Key: HETKQJWBRYLJQV-MXYBEHONSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆Br₂O₂
• Molecular Weight: 398.17 g/mol
• Exact Mass: 398.02791 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.58
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9887	98.87%
Caco-2	+	0.7502	75.02%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5546	55.46%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9057	90.57%
OATP1B3 inhibitior	+	0.9317	93.17%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8904	89.04%
P-glycoprotein inhibitior	-	0.8777	87.77%
P-glycoprotein substrate	-	0.8724	87.24%
CYP3A4 substrate	+	0.6206	62.06%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.7679	76.79%
CYP3A4 inhibition	-	0.5647	56.47%
CYP2C9 inhibition	-	0.6575	65.75%
CYP2C19 inhibition	-	0.6994	69.94%
CYP2D6 inhibition	-	0.8924	89.24%
CYP1A2 inhibition	-	0.7773	77.73%
CYP2C8 inhibition	-	0.7774	77.74%
CYP inhibitory promiscuity	-	0.8627	86.27%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7673	76.73%
Carcinogenicity (trinary)	Non-required	0.6672	66.72%
Eye corrosion	-	0.9435	94.35%
Eye irritation	-	0.8145	81.45%
Skin irritation	-	0.6904	69.04%
Skin corrosion	-	0.9403	94.03%
Ames mutagenesis	-	0.5854	58.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5476	54.76%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5476	54.76%
skin sensitisation	+	0.6128	61.28%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.5378	53.78%
Acute Oral Toxicity (c)	III	0.7894	78.94%
Estrogen receptor binding	+	0.6057	60.57%
Androgen receptor binding	-	0.6904	69.04%
Thyroid receptor binding	+	0.5963	59.63%
Glucocorticoid receptor binding	+	0.8081	80.81%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5717	57.17%
Honey bee toxicity	-	0.8585	85.85%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9692	96.92%

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	97.67%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.08%	91.11%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	92.67%	90.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.77%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.65%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.42%	96.61%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.17%	96.47%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	86.65%	85.94%
CHEMBL2581	P07339	Cathepsin D	86.26%	98.95%
CHEMBL1871	P10275	Androgen Receptor	84.07%	96.43%
CHEMBL233	P35372	Mu opioid receptor	81.28%	97.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.80%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.40%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.25%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.07%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163082065
• LOTUS: LTS0141091
• wikiData: Q105027033