Drug ID:   | NPD9205 |
Drug Name:   | Aceglumate |
Molecular Formula:   | C7H11NO5 |
Canonical SMILES:   | OC(=O)CCC(C(=O)O)N=C(O)C |
Standard InCHI:   | InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13) |
Standard InCHIKey:   | RFMMMVDNIPUKGG-UHFFFAOYSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | ChEMBL |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
Similarity Level | Similarity Score | Natural Product ID |
---|---|---|
High Similarity | 1.0 | NPC263065 |
High Similarity | 1.0 | NPC189178 |
High Similarity | 0.8846 | NPC322573 |
Intermediate Similarity | 0.8421 | NPC327252 |
Intermediate Similarity | 0.8393 | NPC143722 |
Intermediate Similarity | 0.8333 | NPC325985 |
Intermediate Similarity | 0.8333 | NPC38463 |
Intermediate Similarity | 0.8269 | NPC29950 |
Intermediate Similarity | 0.8269 | NPC19576 |
Intermediate Similarity | 0.8077 | NPC273330 |
Intermediate Similarity | 0.8077 | NPC137958 |
Intermediate Similarity | 0.7925 | NPC322946 |
Intermediate Similarity | 0.7895 | NPC321536 |
Intermediate Similarity | 0.7818 | NPC2801 |
Intermediate Similarity | 0.7778 | NPC197087 |
Intermediate Similarity | 0.7778 | NPC190184 |
Intermediate Similarity | 0.7736 | NPC327239 |
Intermediate Similarity | 0.7377 | NPC289691 |
Intermediate Similarity | 0.7358 | NPC227850 |
Intermediate Similarity | 0.7258 | NPC174304 |
Intermediate Similarity | 0.7258 | NPC325597 |
Intermediate Similarity | 0.7241 | NPC317147 |
Intermediate Similarity | 0.7241 | NPC318260 |
Intermediate Similarity | 0.7119 | NPC176164 |
Intermediate Similarity | 0.7119 | NPC189301 |
Intermediate Similarity | 0.7115 | NPC118459 |
Intermediate Similarity | 0.7115 | NPC327698 |
Intermediate Similarity | 0.7 | NPC316826 |
Intermediate Similarity | 0.7 | NPC254541 |
Intermediate Similarity | 0.7 | NPC321468 |
Intermediate Similarity | 0.7 | NPC317143 |
Intermediate Similarity | 0.7 | NPC327748 |
Remote Similarity | 0.6923 | NPC319046 |
Remote Similarity | 0.6909 | NPC328378 |
Remote Similarity | 0.6885 | NPC327170 |
Remote Similarity | 0.6885 | NPC329564 |
Remote Similarity | 0.6875 | NPC325534 |
Remote Similarity | 0.6818 | NPC126779 |
Remote Similarity | 0.6721 | NPC320598 |
Remote Similarity | 0.6667 | NPC248970 |
Remote Similarity | 0.6667 | NPC297220 |
Remote Similarity | 0.6667 | NPC306238 |
Remote Similarity | 0.6607 | NPC43204 |
Remote Similarity | 0.6607 | NPC84636 |
Remote Similarity | 0.6607 | NPC174246 |
Remote Similarity | 0.6607 | NPC245027 |
Remote Similarity | 0.6607 | NPC62045 |
Remote Similarity | 0.6607 | NPC162620 |
Remote Similarity | 0.6607 | NPC226027 |
Remote Similarity | 0.6562 | NPC88898 |
Remote Similarity | 0.6562 | NPC106216 |
Remote Similarity | 0.6515 | NPC118524 |
Remote Similarity | 0.6481 | NPC329263 |
Remote Similarity | 0.6471 | NPC327250 |
Remote Similarity | 0.6462 | NPC50047 |
Remote Similarity | 0.6441 | NPC321118 |
Remote Similarity | 0.6441 | NPC316889 |
Remote Similarity | 0.6429 | NPC93081 |
Remote Similarity | 0.6429 | NPC140872 |
Remote Similarity | 0.6389 | NPC59867 |
Remote Similarity | 0.6346 | NPC326992 |
Remote Similarity | 0.6346 | NPC168375 |
Remote Similarity | 0.6346 | NPC121517 |
Remote Similarity | 0.6333 | NPC327831 |
Remote Similarity | 0.6316 | NPC316231 |
Remote Similarity | 0.6316 | NPC112890 |
Remote Similarity | 0.6316 | NPC324825 |
Remote Similarity | 0.6308 | NPC145658 |
Remote Similarity | 0.6269 | NPC188231 |
Remote Similarity | 0.6269 | NPC222327 |
Remote Similarity | 0.625 | NPC260324 |
Remote Similarity | 0.625 | NPC477644 |
Remote Similarity | 0.625 | NPC125575 |
Remote Similarity | 0.623 | NPC313263 |
Remote Similarity | 0.6207 | NPC319110 |
Remote Similarity | 0.6207 | NPC329181 |
Remote Similarity | 0.619 | NPC473599 |
Remote Similarity | 0.6167 | NPC183845 |
Remote Similarity | 0.6167 | NPC279661 |
Remote Similarity | 0.614 | NPC153370 |
Remote Similarity | 0.6129 | NPC278209 |
Remote Similarity | 0.6119 | NPC470108 |
Remote Similarity | 0.6111 | NPC291186 |
Remote Similarity | 0.6111 | NPC167986 |
Remote Similarity | 0.6094 | NPC68974 |
Remote Similarity | 0.6078 | NPC206924 |
Remote Similarity | 0.6061 | NPC57420 |
Remote Similarity | 0.6056 | NPC315897 |
Remote Similarity | 0.6053 | NPC475542 |
Remote Similarity | 0.6029 | NPC470109 |
Remote Similarity | 0.6026 | NPC145748 |
Remote Similarity | 0.6026 | NPC155670 |
Remote Similarity | 0.6026 | NPC95478 |
Remote Similarity | 0.6 | NPC329495 |
Remote Similarity | 0.6 | NPC132307 |
Remote Similarity | 0.6 | NPC325097 |
Remote Similarity | 0.6 | NPC477642 |
Remote Similarity | 0.6 | NPC478256 |
Remote Similarity | 0.6 | NPC126925 |
Remote Similarity | 0.5962 | NPC18188 |
Remote Similarity | 0.5962 | NPC325454 |
Remote Similarity | 0.5949 | NPC227051 |
Remote Similarity | 0.5942 | NPC81647 |
Remote Similarity | 0.5942 | NPC470110 |
Remote Similarity | 0.5882 | NPC229838 |
Remote Similarity | 0.5867 | NPC316242 |
Remote Similarity | 0.5846 | NPC321419 |
Remote Similarity | 0.5833 | NPC155156 |
Remote Similarity | 0.5833 | NPC477643 |
Remote Similarity | 0.5833 | NPC200550 |
Remote Similarity | 0.5833 | NPC320865 |
Remote Similarity | 0.5833 | NPC477641 |
Remote Similarity | 0.5821 | NPC282178 |
Remote Similarity | 0.5818 | NPC276294 |
Remote Similarity | 0.5789 | NPC315535 |
Remote Similarity | 0.5789 | NPC478017 |
Remote Similarity | 0.5789 | NPC315131 |
Remote Similarity | 0.5781 | NPC245346 |
Remote Similarity | 0.5781 | NPC302003 |
Remote Similarity | 0.5781 | NPC11433 |
Remote Similarity | 0.5781 | NPC190385 |
Remote Similarity | 0.5775 | NPC476285 |
Remote Similarity | 0.5775 | NPC476291 |
Remote Similarity | 0.5769 | NPC84128 |
Remote Similarity | 0.5769 | NPC53858 |
Remote Similarity | 0.5769 | NPC69179 |
Remote Similarity | 0.5763 | NPC80350 |
Remote Similarity | 0.5758 | NPC118429 |
Remote Similarity | 0.5741 | NPC66043 |
Remote Similarity | 0.5741 | NPC53449 |
Remote Similarity | 0.5738 | NPC333075 |
Remote Similarity | 0.5738 | NPC274499 |
Remote Similarity | 0.5738 | NPC8488 |
Remote Similarity | 0.5733 | NPC472594 |
Remote Similarity | 0.5714 | NPC323974 |
Remote Similarity | 0.5714 | NPC198301 |
Remote Similarity | 0.5714 | NPC43264 |
Remote Similarity | 0.5694 | NPC328457 |
Remote Similarity | 0.5692 | NPC268927 |
Remote Similarity | 0.5692 | NPC276928 |
Remote Similarity | 0.5692 | NPC64250 |
Remote Similarity | 0.569 | NPC101249 |
Remote Similarity | 0.5667 | NPC27359 |
Remote Similarity | 0.5667 | NPC295832 |
Remote Similarity | 0.5667 | NPC198398 |
Remote Similarity | 0.5667 | NPC319175 |
Remote Similarity | 0.5667 | NPC315977 |
Remote Similarity | 0.5658 | NPC314680 |
Remote Similarity | 0.5634 | NPC472579 |
Remote Similarity | 0.5634 | NPC474299 |
Remote Similarity | 0.5634 | NPC28348 |
Remote Similarity | 0.5634 | NPC474298 |
Remote Similarity | 0.5634 | NPC473985 |
Remote Similarity | 0.5634 | NPC475808 |
Remote Similarity | 0.5625 | NPC174368 |
Remote Similarity | 0.5616 | NPC141325 |
Remote Similarity | 0.5614 | NPC208793 |
Remote Similarity | 0.5614 | NPC285322 |
Remote Similarity | 0.5606 | NPC177191 |
Molecular Weight   | 189.06 |
ALogP   | -0.9616 |
MLogP   | 1.57 |
XLogP   | -0.727 |
HDA   | 6 |
HBD   | 3 |
Rotatable Bonds   | 9 |
TPSA   | 107.19 |
RO5 Violation   | 0 |