Drug ID:   | NPD4810 |
Drug Name:   | |
Molecular Formula:   | C21H34O5S |
Canonical SMILES:   | COC(=O)CCCCCS[C@H]1C(=O)C[C@H]([C@@H]1/C=C/C(C1CCCCC1)O)O |
Standard InCHI:   | InChI=1S/C21H34O5S/c1-26-20(25)10-6-3-7-13-27-21-16(18(23)14-19(21)24)11-12-17(22)15-8-4-2-5-9-15/h11-12,15-18,21-23H,2-10,13-14H2,1H3/b12-11+/t16-,17?,18+,21+/m0/s1 |
Standard InCHIKey:   | QNKCYDKEIICCMC-RJOSLXAASA-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 |
---|---|---|
Intermediate Similarity | 0.7955 | NPC201225 |
Intermediate Similarity | 0.7889 | NPC7414 |
Intermediate Similarity | 0.7865 | NPC115418 |
Intermediate Similarity | 0.7778 | NPC47031 |
Intermediate Similarity | 0.7416 | NPC279537 |
Intermediate Similarity | 0.7253 | NPC27949 |
Intermediate Similarity | 0.7253 | NPC323249 |
Intermediate Similarity | 0.7253 | NPC260814 |
Intermediate Similarity | 0.7253 | NPC39547 |
Intermediate Similarity | 0.7204 | NPC88735 |
Intermediate Similarity | 0.7174 | NPC164308 |
Intermediate Similarity | 0.7065 | NPC192006 |
Intermediate Similarity | 0.7065 | NPC127526 |
Intermediate Similarity | 0.7021 | NPC316844 |
Remote Similarity | 0.6957 | NPC281296 |
Remote Similarity | 0.6939 | NPC86005 |
Remote Similarity | 0.6923 | NPC199445 |
Remote Similarity | 0.6907 | NPC125290 |
Remote Similarity | 0.6882 | NPC121200 |
Remote Similarity | 0.6882 | NPC11796 |
Remote Similarity | 0.6882 | NPC218817 |
Remote Similarity | 0.6875 | NPC69469 |
Remote Similarity | 0.6875 | NPC16488 |
Remote Similarity | 0.6837 | NPC316426 |
Remote Similarity | 0.6837 | NPC315395 |
Remote Similarity | 0.6827 | NPC107243 |
Remote Similarity | 0.6804 | NPC158756 |
Remote Similarity | 0.6796 | NPC54905 |
Remote Similarity | 0.6796 | NPC314009 |
Remote Similarity | 0.6783 | NPC315974 |
Remote Similarity | 0.6778 | NPC126061 |
Remote Similarity | 0.6778 | NPC67076 |
Remote Similarity | 0.6778 | NPC319163 |
Remote Similarity | 0.6774 | NPC7563 |
Remote Similarity | 0.6774 | NPC116177 |
Remote Similarity | 0.6774 | NPC320630 |
Remote Similarity | 0.6771 | NPC474252 |
Remote Similarity | 0.6768 | NPC477959 |
Remote Similarity | 0.6768 | NPC316629 |
Remote Similarity | 0.6735 | NPC261380 |
Remote Similarity | 0.6735 | NPC470755 |
Remote Similarity | 0.6705 | NPC26500 |
Remote Similarity | 0.6705 | NPC99619 |
Remote Similarity | 0.6703 | NPC474543 |
Remote Similarity | 0.6703 | NPC238425 |
Remote Similarity | 0.6703 | NPC472018 |
Remote Similarity | 0.6702 | NPC108816 |
Remote Similarity | 0.6702 | NPC267231 |
Remote Similarity | 0.6702 | NPC93763 |
Remote Similarity | 0.6701 | NPC477786 |
Remote Similarity | 0.6701 | NPC477785 |
Remote Similarity | 0.6701 | NPC477784 |
Remote Similarity | 0.6699 | NPC53685 |
Remote Similarity | 0.6667 | NPC57416 |
Remote Similarity | 0.6667 | NPC318766 |
Remote Similarity | 0.6667 | NPC472017 |
Remote Similarity | 0.6667 | NPC475894 |
Remote Similarity | 0.6667 | NPC470241 |
Remote Similarity | 0.6667 | NPC469910 |
Remote Similarity | 0.6667 | NPC474447 |
Remote Similarity | 0.6667 | NPC4299 |
Remote Similarity | 0.6667 | NPC202394 |
Remote Similarity | 0.6667 | NPC474980 |
Remote Similarity | 0.6667 | NPC42526 |
Remote Similarity | 0.6667 | NPC469514 |
Remote Similarity | 0.6667 | NPC261721 |
Remote Similarity | 0.6667 | NPC476982 |
Remote Similarity | 0.6636 | NPC91034 |
Remote Similarity | 0.6633 | NPC295799 |
Remote Similarity | 0.6633 | NPC141193 |
Remote Similarity | 0.6633 | NPC96259 |
Remote Similarity | 0.6632 | NPC475210 |
Remote Similarity | 0.663 | NPC227396 |
Remote Similarity | 0.663 | NPC474551 |
Remote Similarity | 0.6602 | NPC469692 |
Remote Similarity | 0.6602 | NPC469645 |
Remote Similarity | 0.66 | NPC471738 |
Remote Similarity | 0.66 | NPC72513 |
Remote Similarity | 0.66 | NPC128644 |
Remote Similarity | 0.66 | NPC179659 |
Remote Similarity | 0.6598 | NPC85772 |
Remote Similarity | 0.6596 | NPC471061 |
Remote Similarity | 0.6569 | NPC145666 |
Remote Similarity | 0.6569 | NPC475879 |
Remote Similarity | 0.6569 | NPC313670 |
Remote Similarity | 0.6569 | NPC71533 |
Remote Similarity | 0.6569 | NPC106510 |
Remote Similarity | 0.6569 | NPC232202 |
Remote Similarity | 0.6566 | NPC165162 |
Remote Similarity | 0.6566 | NPC329738 |
Remote Similarity | 0.6566 | NPC28887 |
Remote Similarity | 0.6566 | NPC255307 |
Remote Similarity | 0.6559 | NPC60718 |
Remote Similarity | 0.6559 | NPC260396 |
Remote Similarity | 0.6556 | NPC101622 |
Remote Similarity | 0.6556 | NPC470436 |
Remote Similarity | 0.6542 | NPC477521 |
Remote Similarity | 0.6542 | NPC266955 |
Remote Similarity | 0.6538 | NPC121825 |
Remote Similarity | 0.6535 | NPC476805 |
Remote Similarity | 0.6535 | NPC475819 |
Remote Similarity | 0.6535 | NPC476803 |
Remote Similarity | 0.6531 | NPC473390 |
Remote Similarity | 0.6531 | NPC169575 |
Remote Similarity | 0.6531 | NPC40746 |
Remote Similarity | 0.6531 | NPC131669 |
Remote Similarity | 0.6526 | NPC196653 |
Remote Similarity | 0.6526 | NPC478122 |
Remote Similarity | 0.6526 | NPC471465 |
Remote Similarity | 0.6526 | NPC231739 |
Remote Similarity | 0.6522 | NPC470435 |
Remote Similarity | 0.6522 | NPC167145 |
Remote Similarity | 0.6522 | NPC477085 |
Remote Similarity | 0.6514 | NPC475050 |
Remote Similarity | 0.6514 | NPC236390 |
Remote Similarity | 0.6512 | NPC201939 |
Remote Similarity | 0.6509 | NPC53844 |
Remote Similarity | 0.6505 | NPC300312 |
Remote Similarity | 0.6505 | NPC261607 |
Remote Similarity | 0.6505 | NPC142838 |
Remote Similarity | 0.6505 | NPC154101 |
Remote Similarity | 0.6505 | NPC111114 |
Remote Similarity | 0.65 | NPC475753 |
Remote Similarity | 0.65 | NPC469483 |
Remote Similarity | 0.65 | NPC476104 |
Remote Similarity | 0.65 | NPC116575 |
Remote Similarity | 0.65 | NPC475461 |
Remote Similarity | 0.65 | NPC198761 |
Remote Similarity | 0.65 | NPC322159 |
Remote Similarity | 0.65 | NPC278283 |
Remote Similarity | 0.65 | NPC305475 |
Remote Similarity | 0.6495 | NPC191711 |
Remote Similarity | 0.6495 | NPC112868 |
Remote Similarity | 0.6495 | NPC52861 |
Remote Similarity | 0.6495 | NPC24417 |
Remote Similarity | 0.6489 | NPC110461 |
Remote Similarity | 0.6489 | NPC61863 |
Remote Similarity | 0.6489 | NPC12740 |
Remote Similarity | 0.6486 | NPC473284 |
Remote Similarity | 0.6484 | NPC69462 |
Remote Similarity | 0.6481 | NPC282524 |
Remote Similarity | 0.6481 | NPC476240 |
Remote Similarity | 0.6481 | NPC115899 |
Remote Similarity | 0.6481 | NPC476223 |
Remote Similarity | 0.6481 | NPC224720 |
Remote Similarity | 0.6477 | NPC245947 |
Remote Similarity | 0.6477 | NPC255863 |
Remote Similarity | 0.6477 | NPC136164 |
Remote Similarity | 0.6476 | NPC476488 |
Remote Similarity | 0.6476 | NPC472469 |
Remote Similarity | 0.6476 | NPC263347 |
Remote Similarity | 0.6476 | NPC476487 |
Remote Similarity | 0.6476 | NPC469599 |
Remote Similarity | 0.6476 | NPC209355 |
Remote Similarity | 0.6471 | NPC51358 |
Remote Similarity | 0.6471 | NPC472970 |
Remote Similarity | 0.6471 | NPC307092 |
Remote Similarity | 0.6471 | NPC472971 |
Remote Similarity | 0.6465 | NPC191476 |
Remote Similarity | 0.6465 | NPC219966 |
Remote Similarity | 0.6465 | NPC165064 |
Remote Similarity | 0.6465 | NPC31086 |
Remote Similarity | 0.6465 | NPC476804 |
Remote Similarity | 0.6465 | NPC114979 |
Remote Similarity | 0.6458 | NPC321728 |
Remote Similarity | 0.6458 | NPC113363 |
Remote Similarity | 0.6458 | NPC308545 |
Remote Similarity | 0.6458 | NPC82488 |
Remote Similarity | 0.6458 | NPC89128 |
Remote Similarity | 0.6455 | NPC309190 |
Remote Similarity | 0.6452 | NPC330016 |
Remote Similarity | 0.6452 | NPC140287 |
Remote Similarity | 0.6449 | NPC166745 |
Remote Similarity | 0.6449 | NPC235464 |
Remote Similarity | 0.6449 | NPC316598 |
Remote Similarity | 0.6449 | NPC197386 |
Remote Similarity | 0.6449 | NPC141191 |
Remote Similarity | 0.6442 | NPC475302 |
Remote Similarity | 0.6442 | NPC243866 |
Remote Similarity | 0.6436 | NPC237540 |
Remote Similarity | 0.6436 | NPC472007 |
Remote Similarity | 0.6436 | NPC96496 |
Remote Similarity | 0.6429 | NPC89555 |
Remote Similarity | 0.6429 | NPC475690 |
Remote Similarity | 0.6429 | NPC229825 |
Remote Similarity | 0.6429 | NPC220155 |
Remote Similarity | 0.6429 | NPC26624 |
Remote Similarity | 0.6422 | NPC195290 |
Remote Similarity | 0.6422 | NPC204450 |
Remote Similarity | 0.6422 | NPC136289 |
Remote Similarity | 0.6421 | NPC474278 |
Remote Similarity | 0.6421 | NPC107668 |
Remote Similarity | 0.6415 | NPC250757 |
Remote Similarity | 0.6415 | NPC165332 |
Remote Similarity | 0.6415 | NPC184065 |
Remote Similarity | 0.6415 | NPC195645 |
Remote Similarity | 0.6415 | NPC471153 |
Remote Similarity | 0.6415 | NPC29152 |
Remote Similarity | 0.6415 | NPC180722 |
Remote Similarity | 0.6415 | NPC301534 |
Molecular Weight   | 398.21 |
ALogP   | -2.1205 |
MLogP   | 3.11 |
XLogP   | 2.848 |
HDA   | 5 |
HBD   | 2 |
Rotatable Bonds   | 14 |
TPSA   | 109.13 |
RO5 Violation   | 1 |