Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02773"

Predicate	Value (sorted: none)
rdf:type	drugbank:drugs
owl:sameAs	drug:EXPT00156
drugbank:description	" experimental This compound belongs to the phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylacetic Acid Derivatives Phenol Ethers Alkyl Aryl Ethers Chlorobenzenes Aryl Chlorides Enolates Carboxylic Acids Polyamines Organochlorides phenol ether alkyl aryl ether chlorobenzene aryl halide aryl chloride ether enolate carboxylic acid polyamine carboxylic acid derivative organochloride organohalogen logP 3.21 ALOGPS logS -3 ALOGPS Water Solubility 2.27e-01 g/l ALOGPS logP 2.94 ChemAxon IUPAC Name 2-(3-chloro-4-propoxyphenyl)acetic acid ChemAxon Traditional IUPAC Name (3-chloro-4-propoxyphenyl)acetic acid ChemAxon Molecular Weight 228.672 ChemAxon Monoisotopic Weight 228.055321989 ChemAxon SMILES CCCOC1=CC=C(CC(O)=O)C=C1Cl ChemAxon Molecular Formula C11H13ClO3 ChemAxon InChI InChI=1S/C11H13ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h3-4,6H,2,5,7H2,1H3,(H,13,14) ChemAxon InChIKey InChIKey=QEJHPAGTOOIBFT-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 46.53 ChemAxon Refractivity 57.91 ChemAxon Polarizability 23.12 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 3.69 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 2084 PubChem Substance 46504580 ChemSpider 2000 PDB 34C BE0000017 Prostaglandin G/H synthase 1 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 Prostaglandin G/H synthase 1 Involved in peroxidase activity May play an important role in regulating or promoting cell proliferation in some normal and neoplastically transformed cells PTGS1 9q32-q33.3 Microsome; microsomal membrane; peripheral membrane protein None 7.39 68657.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9604 GenAtlas PTGS1 GeneCards PTGS1 GenBank Gene Database M31822 GenBank Protein Database 387018 UniProtKB P23219 UniProt Accession PGH1_HUMAN COX-1 Cyclooxygenase- 1 EC 1.14.99.1 PGH synthase 1 PGHS-1 PHS 1 Prostaglandin G/H synthase 1 precursor Prostaglandin H2 synthase 1 Prostaglandin-endoperoxide synthase 1 >Prostaglandin G/H synthase 1 precursor MSRSLLLRFLLFLLLLPPLPVLLADPGAPTPVNPCCYYPCQHQGICVRFGLDRYQCDCTR TGYSGPNCTIPGLWTWLRNSLRPSPSFTHFLLTHGRWFWEFVNATFIREMLMRLVLTVRS NLIPSPPTYNSAHDYISWESFSNVSYYTRILPSVPKDCPTPMGTKGKKQLPDAQLLARRF LLRRKFIPDPQGTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQ YQLRLFKDGKLKYQVLDGEMYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLY ATLWLREHNRVCDLLKAEHPTWGDEQLFQTTRLILIGETIKIVIEEYVQQLSGYFLQLKF DPELLFGVQFQYRNRIAMEFNHLYHWHPLMPDSFKVGSQEYSYEQFLFNTSMLVDYGVEA LVDAFSRQIAGRIGGGRNMDHHILHVAVDVIRESREMRLQPFNEYRKRFGMKPYTSFQEL VGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEIGAPFSLKGLLGNPICS PEYWKPSTFGGEVGFNIVKTATLKKLVCLNTKTCPYVSFRVPDASQDDGPAVERPSTEL >1800 bp ATGAGCCGGAGTCTCTTGCTCCGGTTCTTGCTGTTGCTGCTCCTGCTCCCGCCGCTCCCC GTCCTGCTCGCGGACCCAGGGGCGCCCACGCCAGTGAATCCCTGTTGTTACTATCCATGC CAGCACCAGGGCATCTGTGTCCGCTTCGGCCTTGACCGCTACCAGTGTGACTGCACCCGC ACGGGCTATTCCGGCCCCAACTGCACCATCCCTGGCCTGTGGACCTGGCTCCGGAATTCA CTGCGGCCCAGCCCCTCTTTCACCCACTTCCTGCTCACTCACGGGCGCTGGTTCTGGGAG TTTGTCAATGCCACCTTCATCCGAGAGATGCTCATGCTCCTGGTACTCACAGTGCGCTCC AACCTTATCCCCAGTCCCCCCACCTACAACTCTGCACATGACTACATCAGCTGGGAGTCT TTCTCCAACGTGAGCTATTACACTCGTATTCTGCCCTCTGTGCCTAAAGATTGCCCCACA CCCATGGGAACCAAAGGGAAGAAGCAGTTGCCAGATGCCCAGCTCCTGGCCCGCCGCTTC CTGCTCAGGAGGAAGTTCATACCTGACCCCCAAGGCACCAACCTCATGTTTGCCTTCTTT GCACAACACTTCACCCACCAGTTCTTCAAAACTTCTGGCAAGATGGGTCCTGGCTTCACC AAGGCCTTGGGCCATGGGGTAGACCTCGGCCACATTTATGGAGACAATCTGGAGCGTCAG TATCAACTGCGGCTCTTTAAGGATGGGAAACTCAAGTACCAGGTGCTGGATGGAGAAATG TACCCGCCCTCGGTAGAAGAGGCGCCTGTGTTGATGCACTACCCCCGAGGCATCCCGCCC CAGAGCCAGATGGCTGTGGGCCAGGAGGTGTTTGGGCTGCTTCCTGGGCTCATGCTGTAT GCCACGCTCTGGCTACGTGAGCACAACCGTGTGTGTGACCTGCTGAAGGCTGAGCACCCC ACCTGGGGCGATGAGCAGCTTTTCCAGACGACCCGCCTCATCCTCATAGGGGAGACCATC AAGATTGTCATCGAGGAGTACGTGCAGCAGCTGAGTGGCTATTTCCTGCAGCTGAAATTT GACCCAGAGCTGCTGTTCGGTGTCCAGTTCCAATACCGCAACCGCATTGCCACGGAGTTC AACCATCTCTACCACTGGCACCCCCTCATGCCTGACTCCTTCAAGGTGGGCTCCCAGGAG TACAGCTACGAGCAGTTCTTGTTCAACACCTCCATGTTGGTGGACTATGGGGTTGAGGCC CTGGTGGATGCCTTCTCTCGCCAGATTGCTGGCCGGATCGGTGGGGGCAGGAACATGGAC CACCACATCCTGCATGTGGCTGTGGATGTCATCAGGGAGTCTCGGGAGATGCGGCTGCAG CCCTTCAATGAGTACCGCAAGAGGTTTGGCATGAAACCCTACACCTCCTTCCAGGAGCTC GTAGGAGAGAAGGAGATGGCAGCAGAGTTGGAGGAATTGTATGGAGACATTGATGCGTTG GAGTTCTACCCTGGACTGCTTCTTGAAAAGTGCCATCCAAACTCTATCTTTGGGGAGAGT ATGATAGAGATTGGGGCTCCCTTTTCCCTCAAGGGTCTCCTAGGGAATCCCATCTGTTCT CCGGAGTACTGGAAGCCGAGCACATTTGGCGGCGAGGTGGGCTTTAACATTGTCAAGACG GCCACACTGAAGAAGCTGGTCTGCCTCAACACCAAGACCTGTCCCTACGTTTCCTTCCGT GTGCCGGATGCCAGTCAGGATGATGGGCCTGCTGTGGAGCGACCATCCACAGAGCTCTGA PF03098 An_peroxidase PF00008 EGF function antioxidant activity function peroxidase activity "
rdfs:label	"(3-Chloro-4-Propoxy-Phenyl)-Acetic Acid"

All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt

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