Drug ID:   | NPD2107 |
Drug Name:   | |
Molecular Formula:   | C16H19O7PS |
Canonical SMILES:   | [O-]P(=O)(C(S(=O)(=O)[O-])CCCc1cccc(c1)Oc1ccccc1)[O-] |
Standard InCHI:   | InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/p-3 |
Standard InCHIKey:   | RCGCZPXSRLLKCK-UHFFFAOYSA-K |
Max Developmental Stage:   | Clinical (unspecified phase) |
Max Developmental Stage Source:   | TTD |
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 |
---|---|---|
Intermediate Similarity | 0.7712 | NPC475269 |
Intermediate Similarity | 0.75 | NPC326801 |
Intermediate Similarity | 0.75 | NPC470161 |
Intermediate Similarity | 0.7402 | NPC86947 |
Intermediate Similarity | 0.7398 | NPC475852 |
Intermediate Similarity | 0.7398 | NPC2682 |
Intermediate Similarity | 0.7377 | NPC245115 |
Intermediate Similarity | 0.7377 | NPC75440 |
Intermediate Similarity | 0.736 | NPC165106 |
Intermediate Similarity | 0.7333 | NPC241224 |
Intermediate Similarity | 0.7311 | NPC300166 |
Intermediate Similarity | 0.7308 | NPC472596 |
Intermediate Similarity | 0.7295 | NPC35543 |
Intermediate Similarity | 0.728 | NPC474920 |
Intermediate Similarity | 0.7273 | NPC470393 |
Intermediate Similarity | 0.7244 | NPC301321 |
Intermediate Similarity | 0.7244 | NPC51345 |
Intermediate Similarity | 0.7244 | NPC47194 |
Intermediate Similarity | 0.7244 | NPC473264 |
Intermediate Similarity | 0.7244 | NPC475815 |
Intermediate Similarity | 0.7213 | NPC113457 |
Intermediate Similarity | 0.7203 | NPC95755 |
Intermediate Similarity | 0.7197 | NPC261661 |
Intermediate Similarity | 0.7197 | NPC71090 |
Intermediate Similarity | 0.7197 | NPC188997 |
Intermediate Similarity | 0.719 | NPC38079 |
Intermediate Similarity | 0.719 | NPC474603 |
Intermediate Similarity | 0.719 | NPC108875 |
Intermediate Similarity | 0.719 | NPC12987 |
Intermediate Similarity | 0.7188 | NPC81067 |
Intermediate Similarity | 0.7188 | NPC9341 |
Intermediate Similarity | 0.7177 | NPC474272 |
Intermediate Similarity | 0.7177 | NPC82016 |
Intermediate Similarity | 0.7176 | NPC212559 |
Intermediate Similarity | 0.7154 | NPC234956 |
Intermediate Similarity | 0.7154 | NPC258171 |
Intermediate Similarity | 0.7143 | NPC280760 |
Intermediate Similarity | 0.7143 | NPC279379 |
Intermediate Similarity | 0.7143 | NPC471576 |
Intermediate Similarity | 0.7143 | NPC470887 |
Intermediate Similarity | 0.7143 | NPC261992 |
Intermediate Similarity | 0.7132 | NPC127894 |
Intermediate Similarity | 0.7132 | NPC219070 |
Intermediate Similarity | 0.7132 | NPC470759 |
Intermediate Similarity | 0.7132 | NPC471498 |
Intermediate Similarity | 0.7132 | NPC471503 |
Intermediate Similarity | 0.7132 | NPC15860 |
Intermediate Similarity | 0.7131 | NPC473855 |
Intermediate Similarity | 0.7121 | NPC127389 |
Intermediate Similarity | 0.7121 | NPC290451 |
Intermediate Similarity | 0.712 | NPC303521 |
Intermediate Similarity | 0.7109 | NPC473718 |
Intermediate Similarity | 0.7109 | NPC53906 |
Intermediate Similarity | 0.7109 | NPC283169 |
Intermediate Similarity | 0.7107 | NPC24327 |
Intermediate Similarity | 0.7107 | NPC192596 |
Intermediate Similarity | 0.7107 | NPC12870 |
Intermediate Similarity | 0.7097 | NPC201959 |
Intermediate Similarity | 0.709 | NPC114901 |
Intermediate Similarity | 0.709 | NPC48990 |
Intermediate Similarity | 0.709 | NPC94276 |
Intermediate Similarity | 0.709 | NPC140521 |
Intermediate Similarity | 0.709 | NPC109822 |
Intermediate Similarity | 0.709 | NPC293701 |
Intermediate Similarity | 0.7077 | NPC474214 |
Intermediate Similarity | 0.7077 | NPC470626 |
Intermediate Similarity | 0.7077 | NPC474040 |
Intermediate Similarity | 0.7069 | NPC321956 |
Intermediate Similarity | 0.7068 | NPC476332 |
Intermediate Similarity | 0.7068 | NPC473464 |
Intermediate Similarity | 0.7063 | NPC255068 |
Intermediate Similarity | 0.7054 | NPC69539 |
Intermediate Similarity | 0.7054 | NPC114064 |
Intermediate Similarity | 0.7054 | NPC125306 |
Intermediate Similarity | 0.705 | NPC472882 |
Intermediate Similarity | 0.7049 | NPC292792 |
Intermediate Similarity | 0.7037 | NPC133407 |
Intermediate Similarity | 0.7037 | NPC28476 |
Intermediate Similarity | 0.7037 | NPC249836 |
Intermediate Similarity | 0.7037 | NPC194519 |
Intermediate Similarity | 0.7031 | NPC276737 |
Intermediate Similarity | 0.7031 | NPC22610 |
Intermediate Similarity | 0.7029 | NPC477804 |
Intermediate Similarity | 0.7025 | NPC307425 |
Intermediate Similarity | 0.7025 | NPC51633 |
Intermediate Similarity | 0.7023 | NPC471449 |
Intermediate Similarity | 0.7023 | NPC172253 |
Intermediate Similarity | 0.7023 | NPC254625 |
Intermediate Similarity | 0.7023 | NPC98748 |
Intermediate Similarity | 0.7023 | NPC59561 |
Intermediate Similarity | 0.7023 | NPC264976 |
Intermediate Similarity | 0.7023 | NPC474320 |
Intermediate Similarity | 0.7023 | NPC51341 |
Intermediate Similarity | 0.7023 | NPC475961 |
Intermediate Similarity | 0.7016 | NPC233320 |
Intermediate Similarity | 0.7015 | NPC472888 |
Intermediate Similarity | 0.7008 | NPC165646 |
Intermediate Similarity | 0.7 | NPC69261 |
Intermediate Similarity | 0.7 | NPC187993 |
Intermediate Similarity | 0.7 | NPC238176 |
Intermediate Similarity | 0.7 | NPC293619 |
Intermediate Similarity | 0.7 | NPC33270 |
Intermediate Similarity | 0.7 | NPC474933 |
Remote Similarity | 0.6992 | NPC475839 |
Remote Similarity | 0.6992 | NPC126935 |
Remote Similarity | 0.6992 | NPC172676 |
Remote Similarity | 0.6992 | NPC312713 |
Remote Similarity | 0.6992 | NPC216929 |
Remote Similarity | 0.6992 | NPC473393 |
Remote Similarity | 0.6992 | NPC57268 |
Remote Similarity | 0.6992 | NPC65933 |
Remote Similarity | 0.6985 | NPC156854 |
Remote Similarity | 0.6985 | NPC191037 |
Remote Similarity | 0.6985 | NPC17837 |
Remote Similarity | 0.6985 | NPC178284 |
Remote Similarity | 0.6985 | NPC134431 |
Remote Similarity | 0.6985 | NPC304630 |
Remote Similarity | 0.6985 | NPC58607 |
Remote Similarity | 0.6983 | NPC71853 |
Remote Similarity | 0.6977 | NPC808 |
Remote Similarity | 0.697 | NPC165133 |
Remote Similarity | 0.697 | NPC117780 |
Remote Similarity | 0.697 | NPC227217 |
Remote Similarity | 0.697 | NPC232316 |
Remote Similarity | 0.697 | NPC471504 |
Remote Similarity | 0.697 | NPC56214 |
Remote Similarity | 0.697 | NPC242885 |
Remote Similarity | 0.697 | NPC344161 |
Remote Similarity | 0.697 | NPC473290 |
Remote Similarity | 0.697 | NPC95614 |
Remote Similarity | 0.6963 | NPC122792 |
Remote Similarity | 0.6963 | NPC61685 |
Remote Similarity | 0.6963 | NPC78446 |
Remote Similarity | 0.6963 | NPC228972 |
Remote Similarity | 0.6953 | NPC141003 |
Remote Similarity | 0.6953 | NPC303522 |
Remote Similarity | 0.6953 | NPC35344 |
Remote Similarity | 0.6949 | NPC76938 |
Remote Similarity | 0.6949 | NPC471581 |
Remote Similarity | 0.6947 | NPC277460 |
Remote Similarity | 0.6947 | NPC190514 |
Remote Similarity | 0.6947 | NPC283616 |
Remote Similarity | 0.6942 | NPC107101 |
Remote Similarity | 0.6935 | NPC30416 |
Remote Similarity | 0.6934 | NPC41706 |
Remote Similarity | 0.6934 | NPC319625 |
Remote Similarity | 0.6934 | NPC474119 |
Remote Similarity | 0.6934 | NPC147821 |
Remote Similarity | 0.6934 | NPC98745 |
Remote Similarity | 0.6934 | NPC111247 |
Remote Similarity | 0.6934 | NPC470699 |
Remote Similarity | 0.6934 | NPC183181 |
Remote Similarity | 0.6934 | NPC210355 |
Remote Similarity | 0.6934 | NPC292056 |
Remote Similarity | 0.6934 | NPC163332 |
Remote Similarity | 0.6934 | NPC118787 |
Remote Similarity | 0.6929 | NPC266932 |
Remote Similarity | 0.6929 | NPC55300 |
Remote Similarity | 0.6923 | NPC150624 |
Remote Similarity | 0.6923 | NPC123948 |
Remote Similarity | 0.6923 | NPC316062 |
Remote Similarity | 0.6923 | NPC141090 |
Remote Similarity | 0.6917 | NPC322569 |
Remote Similarity | 0.6917 | NPC218753 |
Remote Similarity | 0.6917 | NPC207613 |
Remote Similarity | 0.6912 | NPC3221 |
Remote Similarity | 0.6912 | NPC87113 |
Remote Similarity | 0.6911 | NPC283546 |
Remote Similarity | 0.6899 | NPC180508 |
Remote Similarity | 0.6899 | NPC228287 |
Remote Similarity | 0.6899 | NPC87563 |
Remote Similarity | 0.6897 | NPC259134 |
Remote Similarity | 0.6897 | NPC8002 |
Remote Similarity | 0.6897 | NPC177844 |
Remote Similarity | 0.6897 | NPC99886 |
Remote Similarity | 0.6894 | NPC184302 |
Remote Similarity | 0.6894 | NPC32152 |
Remote Similarity | 0.6894 | NPC85895 |
Remote Similarity | 0.6894 | NPC281298 |
Remote Similarity | 0.6894 | NPC137294 |
Remote Similarity | 0.6894 | NPC310338 |
Remote Similarity | 0.6891 | NPC32714 |
Remote Similarity | 0.6889 | NPC317769 |
Remote Similarity | 0.6889 | NPC31344 |
Remote Similarity | 0.6889 | NPC320287 |
Remote Similarity | 0.6885 | NPC310905 |
Remote Similarity | 0.6885 | NPC12714 |
Remote Similarity | 0.6884 | NPC226661 |
Remote Similarity | 0.6884 | NPC210674 |
Remote Similarity | 0.6884 | NPC72529 |
Remote Similarity | 0.6884 | NPC31707 |
Remote Similarity | 0.688 | NPC157473 |
Remote Similarity | 0.688 | NPC151530 |
Remote Similarity | 0.687 | NPC25648 |
Remote Similarity | 0.687 | NPC280001 |
Remote Similarity | 0.687 | NPC185738 |
Remote Similarity | 0.6866 | NPC477886 |
Remote Similarity | 0.6866 | NPC470212 |
Remote Similarity | 0.6866 | NPC312675 |
Remote Similarity | 0.6866 | NPC80241 |
Molecular Weight   | 383.04 |
ALogP   | -3.7343 |
MLogP   | 2.23 |
XLogP   | 2.957 |
HDA   | 6 |
HBD   | 0 |
Rotatable Bonds   | 11 |
TPSA   | 147.81 |
RO5 Violation   | 0 |