Drug ID:   | NPD4878 |
Drug Name:   | |
Molecular Formula:   | C22H19ClO3 |
Canonical SMILES:   | Clc1ccc(cc1)C1CCC(CC1)C1=C(O)c2c(C(=O)C1=O)cccc2 |
Standard InCHI:   | InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,24H,5-8H2 |
Standard InCHIKey:   | BSJMWHQBCZFXBR-UHFFFAOYSA-N |
Max Developmental Stage:   | Approved |
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 | 0.7934 | NPC474057 |
Intermediate Similarity | 0.7886 | NPC196673 |
Intermediate Similarity | 0.7727 | NPC474106 |
Intermediate Similarity | 0.7724 | NPC186128 |
Intermediate Similarity | 0.7698 | NPC158157 |
Intermediate Similarity | 0.7647 | NPC255676 |
Intermediate Similarity | 0.7619 | NPC322197 |
Intermediate Similarity | 0.7615 | NPC269923 |
Intermediate Similarity | 0.7615 | NPC167323 |
Intermediate Similarity | 0.7615 | NPC120545 |
Intermediate Similarity | 0.7581 | NPC66208 |
Intermediate Similarity | 0.7578 | NPC318173 |
Intermediate Similarity | 0.7576 | NPC164014 |
Intermediate Similarity | 0.7557 | NPC91478 |
Intermediate Similarity | 0.7541 | NPC211439 |
Intermediate Similarity | 0.7538 | NPC472981 |
Intermediate Similarity | 0.7521 | NPC134120 |
Intermediate Similarity | 0.752 | NPC143768 |
Intermediate Similarity | 0.75 | NPC274443 |
Intermediate Similarity | 0.75 | NPC291426 |
Intermediate Similarity | 0.75 | NPC85511 |
Intermediate Similarity | 0.7481 | NPC96024 |
Intermediate Similarity | 0.748 | NPC318327 |
Intermediate Similarity | 0.7462 | NPC232958 |
Intermediate Similarity | 0.746 | NPC471721 |
Intermediate Similarity | 0.7444 | NPC295664 |
Intermediate Similarity | 0.744 | NPC212415 |
Intermediate Similarity | 0.744 | NPC292834 |
Intermediate Similarity | 0.7438 | NPC324786 |
Intermediate Similarity | 0.7438 | NPC249067 |
Intermediate Similarity | 0.7426 | NPC473247 |
Intermediate Similarity | 0.7424 | NPC300274 |
Intermediate Similarity | 0.7419 | NPC216122 |
Intermediate Similarity | 0.7417 | NPC222390 |
Intermediate Similarity | 0.7417 | NPC244427 |
Intermediate Similarity | 0.7407 | NPC115797 |
Intermediate Similarity | 0.7407 | NPC51448 |
Intermediate Similarity | 0.7405 | NPC144547 |
Intermediate Similarity | 0.7402 | NPC93181 |
Intermediate Similarity | 0.7402 | NPC228936 |
Intermediate Similarity | 0.7402 | NPC186933 |
Intermediate Similarity | 0.7391 | NPC58685 |
Intermediate Similarity | 0.7377 | NPC172483 |
Intermediate Similarity | 0.7377 | NPC105899 |
Intermediate Similarity | 0.7373 | NPC156021 |
Intermediate Similarity | 0.7368 | NPC375356 |
Intermediate Similarity | 0.7364 | NPC80605 |
Intermediate Similarity | 0.7364 | NPC222968 |
Intermediate Similarity | 0.7364 | NPC323440 |
Intermediate Similarity | 0.736 | NPC116842 |
Intermediate Similarity | 0.736 | NPC265513 |
Intermediate Similarity | 0.7355 | NPC247976 |
Intermediate Similarity | 0.7353 | NPC48248 |
Intermediate Similarity | 0.7328 | NPC988 |
Intermediate Similarity | 0.7328 | NPC289432 |
Intermediate Similarity | 0.7323 | NPC196075 |
Intermediate Similarity | 0.7313 | NPC199273 |
Intermediate Similarity | 0.7313 | NPC142956 |
Intermediate Similarity | 0.7311 | NPC229242 |
Intermediate Similarity | 0.7303 | NPC470564 |
Intermediate Similarity | 0.7302 | NPC471188 |
Intermediate Similarity | 0.7302 | NPC218855 |
Intermediate Similarity | 0.7299 | NPC146647 |
Intermediate Similarity | 0.7299 | NPC34414 |
Intermediate Similarity | 0.7299 | NPC25736 |
Intermediate Similarity | 0.7299 | NPC276238 |
Intermediate Similarity | 0.7295 | NPC329282 |
Intermediate Similarity | 0.7286 | NPC23894 |
Intermediate Similarity | 0.7279 | NPC176130 |
Intermediate Similarity | 0.7279 | NPC72667 |
Intermediate Similarity | 0.7279 | NPC84672 |
Intermediate Similarity | 0.7279 | NPC78364 |
Intermediate Similarity | 0.7279 | NPC69424 |
Intermediate Similarity | 0.7273 | NPC284477 |
Intermediate Similarity | 0.7273 | NPC304873 |
Intermediate Similarity | 0.7273 | NPC25458 |
Intermediate Similarity | 0.7266 | NPC274839 |
Intermediate Similarity | 0.7259 | NPC103540 |
Intermediate Similarity | 0.7258 | NPC141523 |
Intermediate Similarity | 0.7246 | NPC108129 |
Intermediate Similarity | 0.7246 | NPC55949 |
Intermediate Similarity | 0.7244 | NPC93287 |
Intermediate Similarity | 0.7244 | NPC470253 |
Intermediate Similarity | 0.7244 | NPC13784 |
Intermediate Similarity | 0.7244 | NPC471481 |
Intermediate Similarity | 0.7239 | NPC318067 |
Intermediate Similarity | 0.7234 | NPC283088 |
Intermediate Similarity | 0.7227 | NPC289201 |
Intermediate Similarity | 0.7226 | NPC234175 |
Intermediate Similarity | 0.7222 | NPC475002 |
Intermediate Similarity | 0.7222 | NPC95126 |
Intermediate Similarity | 0.7214 | NPC115458 |
Intermediate Similarity | 0.7214 | NPC225051 |
Intermediate Similarity | 0.7213 | NPC329556 |
Intermediate Similarity | 0.7209 | NPC135730 |
Intermediate Similarity | 0.7206 | NPC3224 |
Intermediate Similarity | 0.7206 | NPC96915 |
Intermediate Similarity | 0.7206 | NPC254492 |
Intermediate Similarity | 0.72 | NPC17525 |
Intermediate Similarity | 0.7197 | NPC77000 |
Intermediate Similarity | 0.7197 | NPC238861 |
Intermediate Similarity | 0.7194 | NPC18798 |
Intermediate Similarity | 0.7194 | NPC244699 |
Intermediate Similarity | 0.719 | NPC282895 |
Intermediate Similarity | 0.7188 | NPC477411 |
Intermediate Similarity | 0.7188 | NPC130591 |
Intermediate Similarity | 0.7188 | NPC234637 |
Intermediate Similarity | 0.7188 | NPC326664 |
Intermediate Similarity | 0.7188 | NPC67377 |
Intermediate Similarity | 0.7183 | NPC193358 |
Intermediate Similarity | 0.7177 | NPC95178 |
Intermediate Similarity | 0.7177 | NPC29989 |
Intermediate Similarity | 0.7177 | NPC100767 |
Intermediate Similarity | 0.7177 | NPC69332 |
Intermediate Similarity | 0.7176 | NPC249435 |
Intermediate Similarity | 0.7174 | NPC471832 |
Intermediate Similarity | 0.7174 | NPC171460 |
Intermediate Similarity | 0.7167 | NPC329387 |
Intermediate Similarity | 0.7167 | NPC317280 |
Intermediate Similarity | 0.7164 | NPC282577 |
Intermediate Similarity | 0.7163 | NPC474659 |
Intermediate Similarity | 0.7163 | NPC50924 |
Intermediate Similarity | 0.7154 | NPC469843 |
Intermediate Similarity | 0.7143 | NPC88141 |
Intermediate Similarity | 0.7143 | NPC95172 |
Intermediate Similarity | 0.7132 | NPC474095 |
Intermediate Similarity | 0.7132 | NPC476357 |
Intermediate Similarity | 0.7132 | NPC215419 |
Intermediate Similarity | 0.7122 | NPC31799 |
Intermediate Similarity | 0.7122 | NPC199253 |
Intermediate Similarity | 0.7122 | NPC136588 |
Intermediate Similarity | 0.7121 | NPC204784 |
Intermediate Similarity | 0.7119 | NPC34243 |
Intermediate Similarity | 0.7113 | NPC316906 |
Intermediate Similarity | 0.7113 | NPC153088 |
Intermediate Similarity | 0.7113 | NPC80035 |
Intermediate Similarity | 0.7111 | NPC328107 |
Intermediate Similarity | 0.7111 | NPC275145 |
Intermediate Similarity | 0.7107 | NPC217621 |
Intermediate Similarity | 0.7101 | NPC193203 |
Intermediate Similarity | 0.7101 | NPC282923 |
Intermediate Similarity | 0.7099 | NPC228318 |
Intermediate Similarity | 0.7092 | NPC111845 |
Intermediate Similarity | 0.7092 | NPC53896 |
Intermediate Similarity | 0.7092 | NPC138472 |
Intermediate Similarity | 0.7087 | NPC21162 |
Intermediate Similarity | 0.708 | NPC15837 |
Intermediate Similarity | 0.708 | NPC306765 |
Intermediate Similarity | 0.7077 | NPC226093 |
Intermediate Similarity | 0.7071 | NPC93015 |
Intermediate Similarity | 0.7071 | NPC471851 |
Intermediate Similarity | 0.7068 | NPC285829 |
Intermediate Similarity | 0.7068 | NPC206778 |
Intermediate Similarity | 0.7063 | NPC155211 |
Intermediate Similarity | 0.7063 | NPC272268 |
Intermediate Similarity | 0.7059 | NPC173978 |
Intermediate Similarity | 0.7059 | NPC472880 |
Intermediate Similarity | 0.7054 | NPC153053 |
Intermediate Similarity | 0.705 | NPC117899 |
Intermediate Similarity | 0.705 | NPC99731 |
Intermediate Similarity | 0.705 | NPC303910 |
Intermediate Similarity | 0.705 | NPC262819 |
Intermediate Similarity | 0.7049 | NPC476993 |
Intermediate Similarity | 0.7042 | NPC287604 |
Intermediate Similarity | 0.7042 | NPC472262 |
Intermediate Similarity | 0.7042 | NPC202225 |
Intermediate Similarity | 0.7042 | NPC161964 |
Intermediate Similarity | 0.704 | NPC70843 |
Intermediate Similarity | 0.7037 | NPC474283 |
Intermediate Similarity | 0.7037 | NPC68167 |
Intermediate Similarity | 0.7037 | NPC307174 |
Intermediate Similarity | 0.7031 | NPC268388 |
Intermediate Similarity | 0.7029 | NPC478165 |
Intermediate Similarity | 0.7029 | NPC471530 |
Intermediate Similarity | 0.7029 | NPC478162 |
Intermediate Similarity | 0.7025 | NPC49994 |
Intermediate Similarity | 0.7023 | NPC108288 |
Intermediate Similarity | 0.7023 | NPC477453 |
Intermediate Similarity | 0.7021 | NPC175738 |
Intermediate Similarity | 0.7021 | NPC70622 |
Intermediate Similarity | 0.7016 | NPC120693 |
Intermediate Similarity | 0.7016 | NPC8931 |
Intermediate Similarity | 0.7016 | NPC261573 |
Intermediate Similarity | 0.7014 | NPC245923 |
Intermediate Similarity | 0.7014 | NPC118366 |
Intermediate Similarity | 0.7009 | NPC19256 |
Intermediate Similarity | 0.7007 | NPC123506 |
Intermediate Similarity | 0.7007 | NPC470765 |
Intermediate Similarity | 0.7 | NPC27659 |
Intermediate Similarity | 0.7 | NPC474408 |
Remote Similarity | 0.6992 | NPC202015 |
Remote Similarity | 0.6992 | NPC476645 |
Remote Similarity | 0.6987 | NPC470559 |
Remote Similarity | 0.6986 | NPC225243 |
Remote Similarity | 0.6986 | NPC181560 |
Remote Similarity | 0.6986 | NPC169452 |
Remote Similarity | 0.6985 | NPC51079 |
Remote Similarity | 0.6984 | NPC34715 |
Remote Similarity | 0.6984 | NPC203732 |
Remote Similarity | 0.6984 | NPC226699 |
Molecular Weight   | 366.10 |
ALogP   | 0.336 |
MLogP   | 3.44 |
XLogP   | 6.811 |
HDA   | 3 |
HBD   | 1 |
Rotatable Bonds   | 4 |
TPSA   | 54.37 |
RO5 Violation   | 1 |