Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02871"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"3-Butylthiolane 1-Oxide"
|
| owl:sameAs | |
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the sulfoxides. These are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).
Sulfoxides
Organic Compounds
Organosulfur Compounds
Sulfoxides
Polyamines
polyamine
logP
2.04
ALOGPS
logS
-1.6
ALOGPS
Water Solubility
4.03e+00 g/l
ALOGPS
logP
1
ChemAxon
IUPAC Name
(1R,3S)-3-butyl-1$l^{4}-thiolan-1-one
ChemAxon
Traditional IUPAC Name
(1R,3S)-3-butyl-1$l^{4}-thiolan-1-one
ChemAxon
Molecular Weight
160.277
ChemAxon
Monoisotopic Weight
160.092185824
ChemAxon
SMILES
[H][C@]1(CCCC)CC[S@@](=O)C1
ChemAxon
Molecular Formula
C8H16OS
ChemAxon
InChI
InChI=1S/C8H16OS/c1-2-3-4-8-5-6-10(9)7-8/h8H,2-7H2,1H3/t8-,10+/m0/s1
ChemAxon
InChIKey
InChIKey=QVVQIIIFHZDBDL-WCBMZHEXSA-N
ChemAxon
Polar Surface Area (PSA)
17.07
ChemAxon
Refractivity
46.49
ChemAxon
Polarizability
18.87
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
1
ChemAxon
H Bond Donor Count
0
ChemAxon
pKa (strongest basic)
-6.4
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
17754178
PubChem Substance
46504507
ChemSpider
16744208
PDB
SSB
BE0000465
Alcohol dehydrogenase 1C
Human
# Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235
unknown
Alcohol dehydrogenase 1C
Energy production and conversion
ADH1C
4q21-q23
Cytoplasm
None
8.38
39737.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:251
GenAtlas
ADH1C
GeneCards
ADH1C
GenBank Gene Database
X04299
GenBank Protein Database
28404
UniProtKB
P00326
UniProt Accession
ADH1G_HUMAN
Alcohol dehydrogenase gamma subunit
EC 1.1.1.1
>Alcohol dehydrogenase 1C
STAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTP
LPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPR
GTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGY
GSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATEC
INPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQN
LSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFD
LLRSGKSIRTVLTF
>1128 bp
ATGAGCACAGCAGGAAAAGTAATCAAATGCAAAGCAGCTGTGCTATGGGAGTTAAAGAAA
CCCTTTTCCATTGAGGAGGTAGAGGTTGCACCTCCTAAGGCTCATGAAGTTCGCATTAAG
ATGGTGGCTGCAGGAATCTGTCGTTCAGATGAGCATGTGGTTAGTGGCAACCTGGTGACC
CCCCTTCCTGTGATTTTAGGCCATGAGGCAGCCGGCATCGTGGAAAGTGTTGGAGAAGGG
GTGACTACAGTCAAACCAGGTGATAAAGTCATCCCGCTCTTTACTCCTCAGTGTGGAAAA
TGCAGAATTTGCAAAAACCCAGAAAGCAACTACTGCTTGAAAAATGATCTAGGCAATCCT
CGGGGGACCCTGCAGGATGGCACCAGGAGGTTCACCTGCAGCGGGAAGCCCATCCACCAC
TTCGTCGGCGTCAGCACCTTCTCCCAGTACACAGTGGTGGATGAGAATGCAGTAGCCAAA
ATTGATGCAGCCTCGCCCCTGGAGAAAGTCTGCCTCATTGGCTGTGGATTTTCGACTGGT
TATGGGTCTGCAGTCAAAGTTGCCAAGGTCACCCCAGGGTCTACCTGTGCTGTGTTTGGC
CTGGGAGGGGTCGGCCTATCTGTTGTTATGGGCTGTAAAGCAGCTGGAGCAGCCAGAATC
ATTGCTGTGGACATCAACAAGGACAAATTTGCAAAGGCTAAAGAGTTGGGTGCCACTGAA
TGCATCAACCCTCAAGACTACAAGAAACCCATTCAGGAAGTGCTAAAGGAAATGACTGAT
GGAGGTGTGGATTTTTCGTTTGAAGTCATCGGTCAGCTTGACACCATGATGGCTTCCCTG
TTATGTTGTCATGAGGCATGTGGCACAAGTGTCATTGTAGGGGTACCTCCTGATTCCCAG
AACCTCTCAATAAACCCTATGCTGCTACTGACTGGACGCACGTGGAAAGGAGCTATTTTT
GGAGGCTTTAAGAGTAAAGAATCTGTCCCCAAACTTGTGGCTGACTTTATGGCTAAGAAG
TTTTCACTGGATGCATTAATAACAAATGTTTTACCTTTTGAAAAAATAAATGAAGGATTT
GACCTGCTTCGCTCTGGAAAGAGTATCCGTACCGTCCTGACGTTTTGA
PF08240
ADH_N
PF00107
ADH_zinc_N
function
oxidoreductase activity
function
ion binding
function
cation binding
function
transition metal ion binding
function
zinc ion binding
function
binding
function
catalytic activity
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object