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Skstyqsrjpczsw-aatrikpksa-

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID da5c06b4-94e4-4f3e-9e3a-8dab70fc33dc
Taxonomy Organoheterocyclic compounds > Tetrahydrofurans
IUPAC Name 3-bromo-5-(4-bromo-5-ethyloxolan-2-yl)-2-[(E)-pent-2-en-4-ynyl]oxolane
SMILES (Canonical) CCC1C(CC(O1)C2CC(C(O2)CC=CC#C)Br)Br
SMILES (Isomeric) CCC1C(CC(O1)C2CC(C(O2)C/C=C/C#C)Br)Br
InChI InChI=1S/C15H20Br2O2/c1-3-5-6-7-13-11(17)9-15(19-13)14-8-10(16)12(4-2)18-14/h1,5-6,10-15H,4,7-9H2,2H3/b6-5+
InChI Key SKSTYQSRJPCZSW-AATRIKPKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H20Br2O2
Molecular Weight 392.13 g/mol
Exact Mass 391.98096 g/mol
Topological Polar Surface Area (TPSA) 18.50 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.82
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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InChI=1/C15H20Br2O2/c1-3-5-6-7-13-11(17)9-15(19-13)14-8-10(16)12(4-2)18-14/h1,5-6,10-15H,4,7-9H2,2H3/b6-5+

2D Structure

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2D Structure of Skstyqsrjpczsw-aatrikpksa-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9944 99.44%
Caco-2 - 0.5149 51.49%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5445 54.45%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.9027 90.27%
OATP1B3 inhibitior + 0.9378 93.78%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.8789 87.89%
P-glycoprotein inhibitior - 0.8700 87.00%
P-glycoprotein substrate - 0.9043 90.43%
CYP3A4 substrate - 0.5466 54.66%
CYP2C9 substrate + 0.6085 60.85%
CYP2D6 substrate - 0.7832 78.32%
CYP3A4 inhibition - 0.8751 87.51%
CYP2C9 inhibition - 0.5404 54.04%
CYP2C19 inhibition + 0.5407 54.07%
CYP2D6 inhibition - 0.8951 89.51%
CYP1A2 inhibition - 0.5463 54.63%
CYP2C8 inhibition - 0.8845 88.45%
CYP inhibitory promiscuity + 0.8118 81.18%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6952 69.52%
Carcinogenicity (trinary) Danger 0.4533 45.33%
Eye corrosion - 0.8921 89.21%
Eye irritation - 0.9912 99.12%
Skin irritation - 0.6319 63.19%
Skin corrosion - 0.8490 84.90%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7005 70.05%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.7000 70.00%
skin sensitisation - 0.5787 57.87%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity - 0.8000 80.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.6460 64.60%
Estrogen receptor binding + 0.7162 71.62%
Androgen receptor binding - 0.6228 62.28%
Thyroid receptor binding - 0.5286 52.86%
Glucocorticoid receptor binding + 0.6129 61.29%
Aromatase binding - 0.5764 57.64%
PPAR gamma - 0.5544 55.44%
Honey bee toxicity - 0.8758 87.58%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9372 93.72%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.30% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.24% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.06% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.19% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 80.45% 95.93%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 14309618
LOTUS LTS0215973
wikiData Q104402214