Furoplocamioid B

Details

• Internal ID: c8505d42-cc2e-4d23-8ebf-857e8ad6fa11
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• IUPAC Name: (2S,3S,5R)-2-[(Z)-2-bromo-1-chloroethenyl]-5-(2-bromo-1-chloropropan-2-yl)-2-methyloxolan-3-ol
• SMILES (Canonical): CC1(C(CC(O1)C(C)(CCl)Br)O)C(=CBr)Cl
• SMILES (Isomeric): C[C@]1([C@H](C[C@@H](O1)C(C)(CCl)Br)O)/C(=C/Br)/Cl
• InChI: InChI=1S/C10H14Br2Cl2O2/c1-9(12,5-13)8-3-7(15)10(2,16-8)6(14)4-11/h4,7-8,15H,3,5H2,1-2H3/b6-4-/t7-,8+,9?,10+/m0/s1
• InChI Key: KUMNGEFTSKDDEM-GJPPBFKQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄Br₂Cl₂O₂
• Molecular Weight: 396.93 g/mol
• Exact Mass: 395.87171 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.76
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• (2S,3S,5R)-2-((Z)-2-bromo-1-chloroethenyl)-5-(2-bromo-1-chloropropan-2-yl)-2-methyloxolan-3-ol
• (2S,3S,5R)-2-[(Z)-2-Bromo-1-chloroethenyl]-5-(2-bromo-1-chloropropan-2-yl)-2-methyloxolan-3-ol
• RefChem:141833
• 380847-44-9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.7910	79.10%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4950	49.50%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.8926	89.26%
OATP1B3 inhibitior	+	0.9423	94.23%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9229	92.29%
P-glycoprotein inhibitior	-	0.9456	94.56%
P-glycoprotein substrate	-	0.8625	86.25%
CYP3A4 substrate	+	0.6032	60.32%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.7801	78.01%
CYP3A4 inhibition	-	0.8291	82.91%
CYP2C9 inhibition	-	0.8502	85.02%
CYP2C19 inhibition	-	0.7295	72.95%
CYP2D6 inhibition	-	0.9001	90.01%
CYP1A2 inhibition	-	0.7262	72.62%
CYP2C8 inhibition	-	0.7597	75.97%
CYP inhibitory promiscuity	-	0.7631	76.31%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6968	69.68%
Carcinogenicity (trinary)	Non-required	0.4040	40.40%
Eye corrosion	-	0.9409	94.09%
Eye irritation	-	0.9024	90.24%
Skin irritation	-	0.5694	56.94%
Skin corrosion	-	0.7919	79.19%
Ames mutagenesis	-	0.5354	53.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6317	63.17%
Micronuclear	-	0.7626	76.26%
Hepatotoxicity	+	0.6676	66.76%
skin sensitisation	+	0.4904	49.04%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.5512	55.12%
Acute Oral Toxicity (c)	III	0.6454	64.54%
Estrogen receptor binding	+	0.5831	58.31%
Androgen receptor binding	-	0.6707	67.07%
Thyroid receptor binding	+	0.6162	61.62%
Glucocorticoid receptor binding	+	0.6465	64.65%
Aromatase binding	-	0.6051	60.51%
PPAR gamma	-	0.6044	60.44%
Honey bee toxicity	-	0.7475	74.75%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.8449	84.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.83%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.67%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.92%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.89%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.73%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.32%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.08%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.91%	96.77%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.31%	92.62%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.00%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	80.89%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10883815
• LOTUS: LTS0216848
• wikiData: Q105146232