(2R,3S,4R,6R)-3-chloro-2-(dibromomethyl)-6-propyloxane-2,4-diol

Details

• Internal ID: 37305a26-83ef-4038-a99f-cfd957c2339b
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (2R,3S,4R,6R)-3-chloro-2-(dibromomethyl)-6-propyloxane-2,4-diol
• InChI: InChI=1S/C9H15Br2ClO3/c1-2-3-5-4-6(13)7(12)9(14,15-5)8(10)11/h5-8,13-14H,2-4H2,1H3/t5-,6-,7+,9-/m1/s1
• InChI Key: JCVGRYMPLWSKGQ-JAGXHNFQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₅Br₂ClO₃
• Molecular Weight: 366.47 g/mol
• Exact Mass: 365.90560 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.35
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7858	78.58%
Caco-2	-	0.5752	57.52%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5668	56.68%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9128	91.28%
OATP1B3 inhibitior	+	0.9369	93.69%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9415	94.15%
P-glycoprotein inhibitior	-	0.9481	94.81%
P-glycoprotein substrate	-	0.7285	72.85%
CYP3A4 substrate	+	0.5295	52.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7955	79.55%
CYP3A4 inhibition	+	0.6151	61.51%
CYP2C9 inhibition	-	0.6923	69.23%
CYP2C19 inhibition	-	0.7032	70.32%
CYP2D6 inhibition	-	0.8809	88.09%
CYP1A2 inhibition	-	0.8537	85.37%
CYP2C8 inhibition	-	0.9100	91.00%
CYP inhibitory promiscuity	-	0.7611	76.11%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8055	80.55%
Carcinogenicity (trinary)	Non-required	0.4871	48.71%
Eye corrosion	-	0.9603	96.03%
Eye irritation	-	0.9225	92.25%
Skin irritation	-	0.6207	62.07%
Skin corrosion	-	0.8006	80.06%
Ames mutagenesis	+	0.5346	53.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.7915	79.15%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.6399	63.99%
skin sensitisation	-	0.7498	74.98%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5094	50.94%
Acute Oral Toxicity (c)	III	0.6599	65.99%
Estrogen receptor binding	-	0.6701	67.01%
Androgen receptor binding	-	0.7526	75.26%
Thyroid receptor binding	-	0.4893	48.93%
Glucocorticoid receptor binding	-	0.5084	50.84%
Aromatase binding	-	0.6447	64.47%
PPAR gamma	-	0.6947	69.47%
Honey bee toxicity	-	0.7124	71.24%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.7184	71.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL218	P21554	Cannabinoid CB1 receptor	97.17%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.93%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.33%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	93.59%	89.63%
CHEMBL221	P23219	Cyclooxygenase-1	92.71%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.07%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.42%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	91.33%	97.79%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.34%	96.95%
CHEMBL299	P17252	Protein kinase C alpha	90.31%	98.03%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.97%	95.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.94%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.39%	94.45%
CHEMBL2581	P07339	Cathepsin D	82.95%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.55%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21778265
• LOTUS: LTS0007139
• wikiData: Q105125154