Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03335"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"1-Bromopropane-2-Ol"
|
| owl:sameAs | |
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
Secondary Alcohols
Organic Compounds
Organooxygen Compounds
Alcohols and Polyols
Secondary Alcohols
Bromohydrins
Polyamines
Organobromides
Alkyl Bromides
polyamine
organohalogen
organobromide
alkyl halide
alkyl bromide
logP
0.76
ALOGPS
logS
-0.35
ALOGPS
Water Solubility
6.18e+01 g/l
ALOGPS
logP
0.75
ChemAxon
IUPAC Name
(2S)-1-bromopropan-2-ol
ChemAxon
Traditional IUPAC Name
1-bromopropane-2-ol
ChemAxon
Molecular Weight
138.991
ChemAxon
Monoisotopic Weight
137.968027493
ChemAxon
SMILES
C[C@H](O)CBr
ChemAxon
Molecular Formula
C3H7BrO
ChemAxon
InChI
InChI=1S/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/m0/s1
ChemAxon
InChIKey
InChIKey=WEGOLYBUWCMMMY-VKHMYHEASA-N
ChemAxon
Polar Surface Area (PSA)
20.23
ChemAxon
Refractivity
25.01
ChemAxon
Polarizability
10.23
ChemAxon
Rotatable Bond Count
1
ChemAxon
H Bond Acceptor Count
1
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
14.73
ChemAxon
pKa (strongest basic)
-2.9
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
641237
PubChem Substance
46508241
PDB
1BP
BE0001234
Haloalkane dehalogenase
Pseudomonas paucimobilis
# 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
Haloalkane dehalogenase
Involved in haloalkane dehalogenase activity
Catalyzes hydrolytic cleavage of carbon-halogen bonds in halogenated aliphatic compounds, leading to the formation of the corresponding primary alcohols, halide ions and protons. Has a broad substrate specificity since not only monochloroalkanes (C3 to C10) but also dichloroalkanes (> C3), bromoalkanes, and chlorinated aliphatic alcohols were good substrates. Shows almost no activity with 1,2-dichloroethane, but very high activity with the brominated analog. Is involved in the degradation of the important environmental pollutant gamma-hexachlorocyclohexane (lindane) as it also catalyzes conversion of 1,3,4,6-tetrachloro- 1,4-cyclohexadiene (1,4-TCDN) to 2,5-dichloro-2,5-cyclohexadiene- 1,4-diol (2,5-DDOL) via the intermediate 2,4,5-trichloro-2,5- cyclohexadiene-1-ol (2,4,5-DNOL)
linB
Periplasm
None
4.8
33108.0
Pseudomonas paucimobilis
GenBank Gene Database
D14594
GenBank Protein Database
4521186
UniProtKB
P51698
UniProt Accession
LINB_PSEPA
1,3,4,6-tetrachloro-1,4- cyclohexadiene hydrolase
1,4-TCDN chlorohydrolase
EC 3.8.1.5
>Haloalkane dehalogenase
MSLGAKPFGEKKFIEIKGRRMAYIDEGTGDPILFQHGNPTSSYLWRNIMPHCAGLGRLIA
CDLIGMGDSDKLDPSGPERYAYAEHRDYLDALWEALDLGDRVVLVVHDWGSALGFDWARR
HRERVQGIAYMEAIAMPIEWADFPEQDRDLFQAFRSQAGEELVLQDNVFVEQVLPGLILR
PLSEAEMAAYREPFLAAGEARRPTLSWPRQIPIAGTPADVVAIARDYAGWLSESPIPKLF
INAEPGALTTGRMRDFCRTWPNQTEITVAGAHFIQEDSPDEIGAAIAAFVRRLRPA
>891 bp
ATGAGCCTCGGCGCAAAGCCATTTGGCGAGAAGAAATTCATTGAGATCAAGGGCCGGCGC
ATGGCCTATATCGATGAAGGGACCGGCGATCCGATCCTCTTCCAGCACGGCAATCCGACG
TCGTCCTATCTGTGGCGCAATATCATGCCGCATTGCGCCGGGCTGGGACGGCTGATCGCC
TGTGACCTGATCGGCATGGGCGATTCGGACAAGCTCGATCCGTCGGGGCCCGAGCGTTAT
GCCTATGCCGAGCATCGTGACTATCTCGACGCGCTGTGGGAGGCGCTCGATCTCGGGGAC
AGGGTTGTTCTGGTCGTGCATGACTGGGGGTCCGCCCTCGGCTTCGACTGGGCCCGCCGC
CACCGCGAGCGTGTACAGGGGATTGCCTATATGGAAGCGATCGCCATGCCGATCGAATGG
GCGGATTTTCCCGAACAGGATCGCGATCTGTTTCAGGCCTTTCGCTCGCAGGCGGGCGAA
GAATTGGTGTTGCAGGACAATGTTTTTGTCGAACAAGTTCTCCCCGGATTGATCCTGCGC
CCCTTAAGCGAAGCGGAGATGGCCGCCTATCGCGAGCCCTTCCTCGCCGCCGGCGAAGCC
CGTCGACCGACCCTGTCTTGGCCTCGCCAAATCCCGATCGCAGGCACCCCGGCCGACGTG
GTCGCGATCGCCCGGGACTATGCCGGCTGGCTCAGCGAAAGCCCGATTCCGAAACTCTTC
ATCAACGCCGAGCCGGGAGCCCTGACCACGGGCCGAATGCGCGACTTCTGCCGCACATGG
CCAAACCAGACCGAAATCACGGTCGCAGGCGCCCATTTCATCCAGGAGGACAGTCCGGAC
GAGATTGGCGCGGCGATTGCGGCGTTTGTCCGGCGATTGCGCCCAGCATAA
PF00561
Abhydrolase_1
function
catalytic activity
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object