Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01688"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| drugbank:description |
"
106-44-5
experimental
Heliodoro Monroy, "Process of recovering BHT values from mother liquors of the crystallization of BHT obtained by alkylating p-cresol with isobutylene." U.S. Patent US3940451, issued January, 1956.
This compound belongs to the para cresols. These are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4.
Para Cresols
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Phenols and Derivatives
Toluenes
Polyamines
Enols
toluene
polyamine
enol
logP
1.95
ALOGPS
logS
-0.67
ALOGPS
Water Solubility
2.31e+01 g/l
ALOGPS
logP
2.18
ChemAxon
IUPAC Name
4-methylphenol
ChemAxon
Traditional IUPAC Name
P-cresol
ChemAxon
Molecular Weight
108.1378
ChemAxon
Monoisotopic Weight
108.057514878
ChemAxon
SMILES
CC1=CC=C(O)C=C1
ChemAxon
Molecular Formula
C7H8O
ChemAxon
InChI
InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
ChemAxon
InChIKey
InChIKey=IWDCLRJOBJJRNH-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
20.23
ChemAxon
Refractivity
33.08
ChemAxon
Polarizability
11.93
ChemAxon
Rotatable Bond Count
0
ChemAxon
H Bond Acceptor Count
1
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
10.36
ChemAxon
pKa (strongest basic)
-5.4
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Water Solubility
2.15E+004 mg/L (at 25 °C)
YALKOWSKY,SH & DANNENFELSER,RM (1992)
Melting Point
35.5 °C
PhysProp
Boiling Point
201.9 °C
PhysProp
logP
1.94
HANSCH,C ET AL. (1995)
logS
-0.7
ADME Research, USCD
pKa
10.3 (at 25 °C)
PEARCE,PJ & SIMKINS,RJJ (1968)
ChEBI
17847
PubChem Compound
2879
PubChem Substance
46508410
Drugs Product Database (DPD)
332984
KEGG Compound
C01468
ChemSpider
13839082
PDB
PCR
Wikipedia
P-Cresol
BE0001229
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase
Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
# 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
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase
Coenzyme transport and metabolism
Catalyzes the synthesis of alpha-ribazole-5'-phosphate from nicotinate mononucleotide (NAMN) and 5,6- dimethylbenzimidazole (DMB)
cobT
None
6.3
36613.0
Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
GenBank Gene Database
L35477
GenBank Protein Database
535767
UniProtKB
Q05603
UniProt Accession
COBT_SALTY
EC 2.4.2.21
N(1)-alpha-phosphoribosyltransferase
NN:DBI PRT
>Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase
MQTLHALLRDIPAPDAEAMARAQQHIDGLLKPPGSLGRLETLAVQLAGMPGLNGTPQVGE
KAVLVMCADHGVWDEGVAVSPKIVTAIQAANMTRGTTGVCVLAAQAGAKVHVIDVGIDAE
PIPGVVNMRVARGCGNIAVGPAMSRLQAEALLLEVSRYTCDLAQRGVTLFGVGELGMANT
TPAAAMVSVFTGSDAKEVVGIGANLPPSRIDNKVDVVRRAIAINQPNPRDGIDVLSKVGG
FDLVGMTGVMLGAARCGLPVLLDGFLSYSAALAACQIAPAVRPYLIPSHFSAEKGARIAL
AHLSMEPYLHMAMRLGEGSGAALAMPIVEAACAMFHNMGELAASNIVLPEGNANAT
>1101 bp
ATGAGCCGATTATTACGGACGAGACATCTTATGCAGACACTACACGCTTTACTCCGTGAC
ATTCCTGCGCCGGACGCCGAGGCGATGGCGCGTACGCAGCAACATATTGACGGCCTGCTC
AAACCGCCGGGCAGCCTGGGCAGACTGGAAACCTTAGCCGTTCAGCTCGCGGGTATGCCG
GGTCTTAACGGTACGCCGCAGGTAGGTGAAAAGGCGGTGCTGGTGATGTGCGCCGACCAT
GGCGTCTGGGATGAAGGCGTAGCGGTTTCGCCCAAAATCGTGACGGCGATTCAGGCGGCG
AATATGACGCGGGGAACAACCGGCGTATGCGTGCTTGCCGCTCAGGCCGGTGCGAAGGTG
CATGTCATTGATGTCGGTATTGATGCCGAACCTATTCCTGGCGTAGTTAATATGCGCGTC
GCGCGCGGCTGCGGAAATATTGCCGTTGGCCCGGCGATGAGTCGCTTGCAGGCTGAGGCG
CTTTTACTGGAGGTTTCCCGCTGCGCCTGCGACCTGGCGCAACGCGGCGTGACCTTATTT
GGCGTAGGGGAACTGGGAATGGCGAACACTACGCCAGCCGCCGCGATGGTCAGCGTTTTT
ACAGGAAGTGATGCAAAAGAGGTGGTGGGGATTGGCGCGAATCTTCCGCCTTCCCGCATC
GATAATAAAGTGGACGTCGTGCGGCGGGCGATTGCGATTAATCAGCCCAATCCGCGCGAC
GGCATTGATGTGTTGTCGAAGGTGGGTGGTTTTGATCTGGTCGGGATGACCGGCGTGATG
CTTGGCGCGGCAAGGTGTGGCTTACCCGTATTGCTGGATGGCTTTCTTTCCTACTCGGCA
GCGCTGGCGGCCTGTCAGATTGCGCCTGCGGTGAGACCTTATCTGATCCCGTCGCACTTT
TCGGCGGAAAAGGGCGCCCGCATCGCGCTCGCGCATTTGTCTATGGAACCCTATTTGCAT
ATGGCGATGCGGTTAGGTGAAGGAAGCGGCGCGGCGCTGGCGATGCCGATCGTGGAAGCC
GCGTGCGCCATGTTCCACAACATGGGGGAGTTGGCGGCCAGTAATATTGTCCTGCCGGAG
GGGAACGCAAACGCAACATAA
PF02277
DBI_PRT
function
transferase activity
function
transferase activity, transferring glycosyl groups
function
transferase activity, transferring pentosyl groups
function
nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase activity
function
catalytic activity
process
metabolism
process
cellular metabolism
process
heterocycle metabolism
process
porphyrin metabolism
process
porphyrin biosynthesis
process
physiological process
process
cobalamin biosynthesis
"
|
| owl:sameAs | |
| rdfs:label |
"P-Cresol"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object