29794 <common-name>Crofelemer</common-name> <description nil="true"/> <cas>148465-45-6</cas> <pubchem-id nil="true"/> <chemical-formula>C63H98N18O13S</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-26T00:37:35Z</created-at> <updated-at type="dateTime">2026-04-14T15:27:46Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id>DB04941</drugbank-id> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>[H][C@](N)(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CCCCN)C(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CCC(O)=N)C(O)=N[C@@]([H])(CCC(O)=N)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=NCC(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCSC)C(O)=N</moldb-smiles> <moldb-formula>C63H98N18O13S</moldb-formula> <moldb-inchi>InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1</moldb-inchi> <moldb-inchikey>ADNPLDHMAVUMIW-CUZNLEPHSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1347.65</moldb-average-mass> <moldb-mono-mass type="decimal">1346.728146462</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM028689</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac nil="true"/> <moldb-polar-surface-area>547.5200000000004</moldb-polar-surface-area> <moldb-refractivity>399.1246999999999</moldb-refractivity> <moldb-polarizability>144.4963425213647</moldb-polarizability> <moldb-rotatable-bond-count>42</moldb-rotatable-bond-count> <moldb-acceptor-count>29</moldb-acceptor-count> <moldb-donor-count>19</moldb-donor-count> <moldb-pka-strongest-acidic>2.9858622088228404</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>12.025117894824255</moldb-pka-strongest-basic> <moldb-physiological-charge>3</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>1.19</moldb-alogps-logp> <moldb-alogps-logs>-4.49</moldb-alogps-logs> <moldb-alogps-solubility>4.40e-02 g/l</moldb-alogps-solubility> </compound>