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Fluoroacetyl-coa

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 ae0a0851-9bd9-44a8-945a-b31802748d4d
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl thioesters > Acyl CoAs
IUPAC Name S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-fluoroethanethioate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H37FN7O17P3S/c1-23(2,18(35)21(36)27-4-3-13(32)26-5-6-52-14(33)7-24)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t12-,16-,17-,18+,22-/m1/s1
InChI Key MXORLDKQFQCTLP-GRFIIANRSA-N
Popularity 15 references in papers

Physical and Chemical Properties

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Molecular Formula C23H37FN7O17P3S
Molecular Weight 827.60 g/mol
Exact Mass 827.11635307 g/mol
Topological Polar Surface Area (TPSA) 389.00 Ų
XlogP -5.20
Atomic LogP (AlogP) -1.37
H-Bond Acceptor 19
H-Bond Donor 9
Rotatable Bonds 20

Synonyms

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S-fluoroacetyl-coenzyme A
485-13-2
CHEBI:61646
3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(fluoroacetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-fluoroethanethioate
fluoroacetyl coenzyme-A
3'-phosphoadenosine 5'-(3-((3R)-4-((3-((2-(fluoroacetylsulfanyl)ethyl)amino)-3-oxopropyl)amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate)
S-(2-(3-(((2R)-4-((((2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl)methoxy-hydroxyphosphoryl)oxy-hydroxyphosphoryl)oxy-2-hydroxy-3,3-dimethylbutanoyl)amino)propanoylamino)ethyl) 2-fluoroethanethioate
RefChem:140915
SCHEMBL440467
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Fluoroacetyl-coa

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9200 92.00%
Caco-2 - 0.8620 86.20%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Lysosomes 0.3668 36.68%
OATP2B1 inhibitior - 0.7175 71.75%
OATP1B1 inhibitior + 0.8770 87.70%
OATP1B3 inhibitior + 0.9363 93.63%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8349 83.49%
BSEP inhibitior + 0.7656 76.56%
P-glycoprotein inhibitior + 0.7362 73.62%
P-glycoprotein substrate + 0.7937 79.37%
CYP3A4 substrate + 0.7113 71.13%
CYP2C9 substrate - 0.6041 60.41%
CYP2D6 substrate - 0.8589 85.89%
CYP3A4 inhibition - 0.6716 67.16%
CYP2C9 inhibition - 0.7669 76.69%
CYP2C19 inhibition - 0.7609 76.09%
CYP2D6 inhibition - 0.8277 82.77%
CYP1A2 inhibition - 0.7838 78.38%
CYP2C8 inhibition + 0.7364 73.64%
CYP inhibitory promiscuity - 0.9086 90.86%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5300 53.00%
Eye corrosion - 0.9803 98.03%
Eye irritation - 0.9065 90.65%
Skin irritation - 0.7540 75.40%
Skin corrosion - 0.9162 91.62%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4724 47.24%
Micronuclear + 0.9600 96.00%
Hepatotoxicity - 0.5223 52.23%
skin sensitisation - 0.8302 83.02%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7475 74.75%
Acute Oral Toxicity (c) III 0.5512 55.12%
Estrogen receptor binding + 0.7958 79.58%
Androgen receptor binding + 0.6436 64.36%
Thyroid receptor binding + 0.5958 59.58%
Glucocorticoid receptor binding + 0.6719 67.19%
Aromatase binding + 0.6639 66.39%
PPAR gamma + 0.7125 71.25%
Honey bee toxicity - 0.6888 68.88%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8968 89.68%

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 99.49% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.33% 99.17%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 96.24% 80.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 96.16% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.78% 99.23%
CHEMBL2581 P07339 Cathepsin D 94.99% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 94.46% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.76% 91.11%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.91% 97.29%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.08% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.84% 96.90%
CHEMBL226 P30542 Adenosine A1 receptor 86.75% 95.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.07% 96.00%
CHEMBL3979 Q03181 Peroxisome proliferator-activated receptor delta 85.63% 93.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.26% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.91% 91.03%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.32% 93.10%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 83.83% 100.00%
CHEMBL3891 P07384 Calpain 1 83.17% 93.04%
CHEMBL221 P23219 Cyclooxygenase-1 82.91% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.75% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.55% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.84% 94.33%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 81.71% 94.01%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.80% 82.86%
CHEMBL2535 P11166 Glucose transporter 80.62% 98.75%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.61% 98.05%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.36% 82.50%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.21% 92.29%
CHEMBL1881 P43116 Prostanoid EP2 receptor 80.17% 93.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 49859653
LOTUS LTS0210474
wikiData Q27131235