Drug ID:   | NPD4382 |
Drug Name:   | |
Molecular Formula:   | C21H21ClF2O4S |
Canonical SMILES:   | OC(=O)CCC1CCC(CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(cc1)Cl |
Standard InCHI:   | InChI=1S/C21H21ClF2O4S/c22-15-2-5-17(6-3-15)29(27,28)21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,13-14H,1,8-12H2,(H,25,26) |
Standard InCHIKey:   | XCGJIFAKUZNNOR-UHFFFAOYSA-N |
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 |
---|---|---|
Remote Similarity | 0.6667 | NPC136810 |
Remote Similarity | 0.6667 | NPC128248 |
Remote Similarity | 0.6667 | NPC133809 |
Remote Similarity | 0.6581 | NPC44830 |
Remote Similarity | 0.6557 | NPC86987 |
Remote Similarity | 0.6475 | NPC70940 |
Remote Similarity | 0.6475 | NPC86670 |
Remote Similarity | 0.6475 | NPC274455 |
Remote Similarity | 0.6466 | NPC313981 |
Remote Similarity | 0.6441 | NPC125549 |
Remote Similarity | 0.6412 | NPC94751 |
Remote Similarity | 0.6412 | NPC142326 |
Remote Similarity | 0.6406 | NPC225079 |
Remote Similarity | 0.6364 | NPC322387 |
Remote Similarity | 0.6328 | NPC221825 |
Remote Similarity | 0.6325 | NPC127343 |
Remote Similarity | 0.6299 | NPC477767 |
Remote Similarity | 0.6279 | NPC264728 |
Remote Similarity | 0.627 | NPC172925 |
Remote Similarity | 0.626 | NPC329282 |
Remote Similarity | 0.6222 | NPC95126 |
Remote Similarity | 0.6222 | NPC475002 |
Remote Similarity | 0.6183 | NPC329556 |
Remote Similarity | 0.6172 | NPC226041 |
Remote Similarity | 0.6167 | NPC285773 |
Remote Similarity | 0.616 | NPC187725 |
Remote Similarity | 0.616 | NPC141607 |
Remote Similarity | 0.6131 | NPC93287 |
Remote Similarity | 0.6129 | NPC9822 |
Remote Similarity | 0.6124 | NPC120393 |
Remote Similarity | 0.6119 | NPC21929 |
Remote Similarity | 0.6094 | NPC469893 |
Remote Similarity | 0.609 | NPC471186 |
Remote Similarity | 0.6087 | NPC471721 |
Remote Similarity | 0.6087 | NPC294458 |
Remote Similarity | 0.6071 | NPC212891 |
Remote Similarity | 0.6066 | NPC95965 |
Remote Similarity | 0.6063 | NPC34243 |
Remote Similarity | 0.6061 | NPC291426 |
Remote Similarity | 0.6058 | NPC474689 |
Remote Similarity | 0.6048 | NPC329064 |
Remote Similarity | 0.6047 | NPC469891 |
Remote Similarity | 0.6047 | NPC469892 |
Remote Similarity | 0.6047 | NPC469890 |
Remote Similarity | 0.6045 | NPC244933 |
Remote Similarity | 0.6045 | NPC85560 |
Remote Similarity | 0.6043 | NPC221275 |
Remote Similarity | 0.6028 | NPC476440 |
Remote Similarity | 0.6016 | NPC206764 |
Remote Similarity | 0.6015 | NPC324786 |
Remote Similarity | 0.6 | NPC271475 |
Remote Similarity | 0.5985 | NPC474820 |
Remote Similarity | 0.5985 | NPC475978 |
Remote Similarity | 0.597 | NPC105899 |
Remote Similarity | 0.5969 | NPC261947 |
Remote Similarity | 0.5956 | NPC475006 |
Remote Similarity | 0.5954 | NPC7435 |
Remote Similarity | 0.5952 | NPC84288 |
Remote Similarity | 0.5944 | NPC202015 |
Remote Similarity | 0.5942 | NPC66208 |
Remote Similarity | 0.594 | NPC255676 |
Remote Similarity | 0.592 | NPC477704 |
Remote Similarity | 0.592 | NPC477693 |
Remote Similarity | 0.5915 | NPC45794 |
Remote Similarity | 0.5909 | NPC94487 |
Remote Similarity | 0.5899 | NPC477476 |
Remote Similarity | 0.5899 | NPC242957 |
Remote Similarity | 0.5899 | NPC206414 |
Remote Similarity | 0.5899 | NPC287055 |
Remote Similarity | 0.5899 | NPC306977 |
Remote Similarity | 0.5899 | NPC477475 |
Remote Similarity | 0.5894 | NPC30390 |
Remote Similarity | 0.5887 | NPC9274 |
Remote Similarity | 0.5882 | NPC67863 |
Remote Similarity | 0.5873 | NPC231591 |
Remote Similarity | 0.587 | NPC265513 |
Remote Similarity | 0.5865 | NPC304873 |
Remote Similarity | 0.5852 | NPC321670 |
Remote Similarity | 0.5849 | NPC313850 |
Remote Similarity | 0.5845 | NPC158157 |
Remote Similarity | 0.5839 | NPC318327 |
Remote Similarity | 0.5833 | NPC476042 |
Remote Similarity | 0.5833 | NPC42657 |
Remote Similarity | 0.5833 | NPC272260 |
Remote Similarity | 0.5828 | NPC473247 |
Remote Similarity | 0.5827 | NPC471189 |
Remote Similarity | 0.5827 | NPC280789 |
Remote Similarity | 0.5827 | NPC218855 |
Remote Similarity | 0.5827 | NPC471188 |
Remote Similarity | 0.5822 | NPC293831 |
Remote Similarity | 0.5822 | NPC269923 |
Remote Similarity | 0.5822 | NPC369 |
Remote Similarity | 0.5822 | NPC167323 |
Remote Similarity | 0.5821 | NPC247976 |
Remote Similarity | 0.5817 | NPC76453 |
Remote Similarity | 0.5816 | NPC471318 |
Remote Similarity | 0.5809 | NPC100767 |
Remote Similarity | 0.5806 | NPC475710 |
Remote Similarity | 0.5804 | NPC76308 |
Remote Similarity | 0.5804 | NPC325295 |
Remote Similarity | 0.5802 | NPC289201 |
Remote Similarity | 0.5798 | NPC9796 |
Remote Similarity | 0.5797 | NPC216122 |
Remote Similarity | 0.5793 | NPC234337 |
Remote Similarity | 0.5793 | NPC243059 |
Remote Similarity | 0.5793 | NPC183339 |
Remote Similarity | 0.5793 | NPC280827 |
Remote Similarity | 0.5793 | NPC133389 |
Remote Similarity | 0.5786 | NPC471481 |
Remote Similarity | 0.5781 | NPC317645 |
Remote Similarity | 0.5778 | NPC19136 |
Remote Similarity | 0.5772 | NPC288903 |
Remote Similarity | 0.5766 | NPC156648 |
Remote Similarity | 0.5758 | NPC329387 |
Remote Similarity | 0.5758 | NPC317280 |
Remote Similarity | 0.5748 | NPC298115 |
Remote Similarity | 0.5745 | NPC130591 |
Remote Similarity | 0.5745 | NPC234637 |
Remote Similarity | 0.5743 | NPC318067 |
Remote Similarity | 0.5743 | NPC85511 |
Remote Similarity | 0.5736 | NPC323164 |
Remote Similarity | 0.5735 | NPC474307 |
Remote Similarity | 0.5734 | NPC105141 |
Remote Similarity | 0.5734 | NPC242764 |
Remote Similarity | 0.5726 | NPC267704 |
Remote Similarity | 0.5714 | NPC54647 |
Remote Similarity | 0.5714 | NPC217621 |
Remote Similarity | 0.5714 | NPC186128 |
Remote Similarity | 0.5705 | NPC316906 |
Remote Similarity | 0.5704 | NPC186933 |
Remote Similarity | 0.5704 | NPC215419 |
Remote Similarity | 0.5693 | NPC25385 |
Remote Similarity | 0.5693 | NPC188677 |
Remote Similarity | 0.5693 | NPC37914 |
Remote Similarity | 0.5693 | NPC193640 |
Remote Similarity | 0.5693 | NPC475905 |
Remote Similarity | 0.5692 | NPC261181 |
Remote Similarity | 0.5691 | NPC73637 |
Remote Similarity | 0.5691 | NPC121478 |
Remote Similarity | 0.5685 | NPC470585 |
Remote Similarity | 0.5682 | NPC270654 |
Remote Similarity | 0.5682 | NPC103048 |
Remote Similarity | 0.568 | NPC294134 |
Remote Similarity | 0.568 | NPC123476 |
Remote Similarity | 0.5674 | NPC470253 |
Remote Similarity | 0.5662 | NPC472221 |
Remote Similarity | 0.5662 | NPC120693 |
Remote Similarity | 0.5662 | NPC8931 |
Remote Similarity | 0.5662 | NPC472222 |
Remote Similarity | 0.5662 | NPC261573 |
Remote Similarity | 0.5659 | NPC220596 |
Remote Similarity | 0.5659 | NPC110704 |
Remote Similarity | 0.5659 | NPC125226 |
Remote Similarity | 0.5656 | NPC184030 |
Remote Similarity | 0.5656 | NPC164449 |
Remote Similarity | 0.5656 | NPC477703 |
Remote Similarity | 0.5655 | NPC472698 |
Remote Similarity | 0.5655 | NPC318173 |
Remote Similarity | 0.5655 | NPC472697 |
Remote Similarity | 0.5655 | NPC254233 |
Remote Similarity | 0.5655 | NPC64340 |
Remote Similarity | 0.5652 | NPC249811 |
Remote Similarity | 0.5645 | NPC477770 |
Remote Similarity | 0.5645 | NPC270507 |
Remote Similarity | 0.5643 | NPC319579 |
Remote Similarity | 0.5639 | NPC179411 |
Remote Similarity | 0.5639 | NPC229242 |
Remote Similarity | 0.5639 | NPC145052 |
Remote Similarity | 0.5638 | NPC328107 |
Remote Similarity | 0.5638 | NPC12881 |
Remote Similarity | 0.5638 | NPC140118 |
Remote Similarity | 0.5638 | NPC473938 |
Remote Similarity | 0.563 | NPC474112 |
Remote Similarity | 0.563 | NPC284477 |
Remote Similarity | 0.563 | NPC25458 |
Remote Similarity | 0.5629 | NPC253681 |
Remote Similarity | 0.5629 | NPC190849 |
Remote Similarity | 0.5629 | NPC171007 |
Remote Similarity | 0.5625 | NPC471928 |
Remote Similarity | 0.5625 | NPC471925 |
Remote Similarity | 0.5625 | NPC471924 |
Remote Similarity | 0.562 | NPC103488 |
Remote Similarity | 0.562 | NPC134120 |
Remote Similarity | 0.5612 | NPC281604 |
Remote Similarity | 0.5608 | NPC249340 |
Remote Similarity | 0.5608 | NPC162935 |
Remote Similarity | 0.5606 | NPC61944 |
Remote Similarity | 0.5603 | NPC292834 |
Remote Similarity | 0.56 | NPC295664 |
Molecular Weight   | 442.08 |
ALogP   | 1.7605 |
MLogP   | 2.89 |
XLogP   | 5.575 |
HDA   | 4 |
HBD   | 1 |
Rotatable Bonds   | 10 |
TPSA   | 79.82 |
RO5 Violation   | 1 |