Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01670"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
109-60-4
experimental
Shigeru Hatanaka, Masayuki Fujimoto, "METHOD FOR PRODUCING n-PROPYL ACETATE." U.S. Patent US20110065951, issued March 17, 2011.
This compound belongs to the carboxylic acid esters. These are carboxylic acid derivatives in which the carbo atom from the carbonyl group is atached to an alkyl or oaryl moiety through an oxygen atom (forming an ester group).
Carboxylic Acid Esters
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Carboxylic Acid Derivatives
Polyamines
Ethers
Enolates
enolate
polyamine
ether
logP
1.28
ALOGPS
logS
-0.56
ALOGPS
Water Solubility
2.82e+01 g/l
ALOGPS
logP
0.8
ChemAxon
IUPAC Name
propyl acetate
ChemAxon
Traditional IUPAC Name
propyl acetate
ChemAxon
Molecular Weight
102.1317
ChemAxon
Monoisotopic Weight
102.068079564
ChemAxon
SMILES
CCCOC(C)=O
ChemAxon
Molecular Formula
C5H10O2
ChemAxon
InChI
InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3
ChemAxon
InChIKey
InChIKey=YKYONYBAUNKHLG-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
26.3
ChemAxon
Refractivity
26.69
ChemAxon
Polarizability
11.39
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
1
ChemAxon
H Bond Donor Count
0
ChemAxon
pKa (strongest basic)
-7
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Water Solubility
1.89E+004 mg/L (at 20 °C)
STEPHEN,H & STEPHEN,T (1963)
Melting Point
-93 °C
PhysProp
Boiling Point
101.5 °C
PhysProp
logP
1.24
HANSCH,C ET AL. (1995)
PubChem Compound
7997
PubChem Substance
46508631
KEGG Compound
C14928
ChemSpider
7706
PDB
4PA
Wikipedia
Propyl_Acetate
BE0001266
Carboxylesterase
Geobacillus stearothermophilus
# Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284
# Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423
unknown
Carboxylesterase
Involved in hydrolase activity, acting on ester bonds
Involved in the detoxification of xenobiotics. Preferentially hydrolyzes triglycerides with short chain fatty acids rather than long-chain ones
est
None
4.79
28388.0
Geobacillus stearothermophilus
GenBank Gene Database
D12681
GenBank Protein Database
216314
UniProtKB
Q06174
UniProt Accession
EST_GEOSE
Carboxylesterase precursor
EC 3.1.1.1
>Carboxylesterase precursor
MMKIVPPKPFFFEAGERAVLLLHGFTGNSADVRMLGRFLESKGYTCHAPIYKGHGVPPEE
LVHTGPDDWWQDVMNGYEFLKNKGYEKIAVAGLSLGGVFSLKLGYTVPIEGIVTMCAPMY
IKSEETMYEGVLEYAREYKKREGKSEEQIEQEMEKFKQTPMKTLKALQELIADVRDHLDL
IYAPTFVVQARHDEMINPDSANIIYNEIESPVKQIKWYEQSGHVITLDQEKDQLHEDIYA
FLESLDW
>744 bp
ATGATGAAAATTGTTCCGCCGAAGCCGTTTTTCTTTGAAGCCGGGGAGCGGGCGGTGCTG
CTGTTGCATGGGTTTACCGGCAATTCCGCTGATGTTCGGATGCTCGGGCGTTTTTTAGAA
TCCAAAGGCTATACGTGCCATGCGCCTATTTACAAAGGACACGGCGTGCCGCCTGAGGAG
CTCGTCCACACCGGGCCGGATGACTGGTGGCAAGATGTCATGAACGGCTACGAGTTTTTG
AAAAACAAGGGCTACGAAAAAATCGCCGTCGCCGGACTGTCGCTTGGAGGCGTATTTTCA
TTGAAATTAGGTTACACTGTACCTATAGAGGGCATTGTGACGATGTGCGCGCCGATGTAC
ATCAAAAGCGAGGAAACGATGTACGAAGGCGTGCTCGAGTATGCGCGCGAGTATAAAAAG
CGGGAAGGAAAATCAGAGGAGCAGATCGAACAGGAGATGGAGAAGTTCAAGCAGACGCCG
ATGAAGACGTTAAAGGCGCTGCAGGAGCTGATCGCCGATGTGCGTGACCATCTTGATTTG
ATTTATGCCCCGACGTTTGTTGTGCAGGCGCGCCATGATGAGATGATCAACCCGGACAGC
GCGAACATCATTTATAACGAAATTGAATCGCCGGTCAAACAAATCAAGTGGTATGAGCAA
TCAGGCCATGTGATTACGCTTGATCAAGAAAAAGATCAGCTGCATGAAGATATTTATGCA
TTTCTTGAATCGTTAGATTGGTAA
"
|
| rdfs:label |
"Propyl Acetate"
|
| rdf:type | |
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object