Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08419"
| Predicate | Value (sorted: none) |
|---|---|
| ns1:description |
"
experimental
This compound belongs to the phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
Phenol Ethers
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Phenol Ethers
Alkyl Aryl Ethers
Phosphonic Acid Esters
Polyamines
alkyl aryl ether
phosphonic acid ester
phosphonic acid derivative
ether
polyamine
logP
2.24
ALOGPS
logS
-2.5
ALOGPS
Water Solubility
8.22e-01 g/l
ALOGPS
logP
2.82
ChemAxon
IUPAC Name
(R)-((2S)-1-phenoxybutan-2-yl chloro(methyl)phosphinate)
ChemAxon
Traditional IUPAC Name
(R)-((2S)-1-phenoxybutan-2-yl chloro(methyl)phosphinate)
ChemAxon
Molecular Weight
262.67
ChemAxon
Monoisotopic Weight
262.052558597
ChemAxon
SMILES
[H][C@](CC)(COC1=CC=CC=C1)O[P@](C)(Cl)=O
ChemAxon
Molecular Formula
C11H16ClO3P
ChemAxon
InChI
InChI=1S/C11H16ClO3P/c1-3-10(15-16(2,12)13)9-14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-,16+/m0/s1
ChemAxon
InChIKey
InChIKey=YEIXDWIEYXZUBR-MGPLVRAMSA-N
ChemAxon
Polar Surface Area (PSA)
35.53
ChemAxon
Refractivity
64.73
ChemAxon
Polarizability
25.59
ChemAxon
Rotatable Bond Count
6
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
0
ChemAxon
pKa (strongest basic)
-4.9
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
46937149
PubChem Substance
99444890
PDB
POT
BE0003764
Lipase
Burkholderia cepacia
# 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
Lipase
Involved in calcium ion binding
Catalyzes the hydrolysis of triglycerides
lipA
None
6.71
37493.9
Burkholderia cepacia
GeneCards
lipA
GenBank Gene Database
M58494
GenBank Protein Database
557867
UniProtKB
P22088
UniProt Accession
LIP_BURCE
Triacylglycerol lipase
>Lipase
MARTMRSRVVAGAVACAMSIAPFAGTTAVMTLATTHAAMAATAPAAGYAATRYPIILVHG
LSGTDKYAGVLEYWYGIQEDLQQNGATVYVANLSGFQSDDGPNGRGEQLLAYVKTVLAAT
GATKVNLVGHSQGGLSSRYVAAVAPDLVASVTTIGTPHRGSEFADFVQDVLAYDPTGLSS
SVIAAFVNVFGILTSSSHNTNQDALAALQTLTTARAATYNQNYPSAGLGAPGSCQTGAPT
ETVGGNTHLLYSWAGTAIQPTLSVFGVTGATDTSTLPLVDPANVLDLSTLALFGTGTVMI
NRGSGQNDGLVSKCSALYGKVLSTSYKWNHLDEINQLLGVRGAYAEDPVAVIRTHANRLK
LAGV
>1095 bp
ATGGCCAGGACGATGCGTTCCAGGGTGGTGGCAGGGGCAGTGGCATGCGCGATGAGCATC
GCGCCGTTCGCGGGGACGACCGCGGTGATGACGCTCGCGACGACGCACGCGGCAATGGCG
GCCACCGCGCCCGCCGCTGGCTACGCGGCGACGCGTTACCCGATCATCCTCGTGCACGGG
CTCTCGGGTACCGACAAGTACGCCGGCGTGCTCGAGTATTGGTACGGCATCCAGGAGGAC
CTGCAACAGAACGGTGCGACCGTCTACGTCGCGAACCTGTCGGGTTTCCAGAGCGACGAC
GGCCCGAACGGGCGCGGCGAACAGTTGCTCGCTTACGTGAAGACGGTGCTCGCGGCGACG
GGGGCGACCAAGGTCAATCTCGTCGGTCACAGCCAGGGCGGCCTCTCGTCGCGCTATGTT
GCTGCCGTCGCGCCCGATCTCGTTGCGTCGGTGACGACGATCGGCACGCCGCATCGCGGC
TCCGAATTCGCCGACTTCGTGCAGGACGTGCTCGCGTACGATCCGACCGGGCTTTCGTCA
TCGGTGATCGCCGCGTTCGTCAATGTGTTCGGGATCCTGACGAGCAGCAGCCACAACACC
AACCAGGACGCGCTCGCCGCACTGCAGACGCTGACCACCGCACGGGCCGCCACGTACAAC
CAGAACTATCCGAGCGCGGGCCTGGGTGCGCCGGGCAGTTGCCAGACCGGTGCGCCGACC
GAAACCGTCGGCGGCAACACGCACCTGCTGTATTCGTGGGCCGGCACGGCGATCCAGCCG
ACGCTCTCCGTGTTCGGCGTCACGGGCGCGACGGACACGAGCACCCTTCCGCTCGTCGAT
CCGGCGAACGTGCTCGACCTGTCGACGCTCGCGCTGTTCGGCACCGGCACGGTGATGATC
AACCGCGGCTCCGGGCAGAACGACGGGCTCGTGTCGAAGTGCAGTGCGCTGTACGGCAAG
GTGCTGAGCACGAGCTACAAGTGGAACCACCTCGACGAGATCAACCAGCTGCTCGGCGTG
CGCGGCGCGTATGCGGAAGATCCCGTCGCGGTGATCCGCACGCATGCGAACCGGCTGAAG
CTGGCGGGCGTGTAA
PF00561
Abhydrolase_1
function
catalytic activity
"
|
| rdf:type | |
| rdfs:label |
"(1S)-1-(PHENOXYMETHYL)PROPYL METHYLPHOSPHONOCHLORIDOATE"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object