Drug ID:   | NPD4248 |
Drug Name:   | SC-45662 |
Molecular Formula:   | C20H32O4S |
Canonical SMILES:   | OC(=O)CO[C@@H]([C@H](Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C)C |
Standard InCHI:   | InChI=1S/C20H32O4S/c1-12(24-11-17(21)22)13(2)25-14-9-15(19(3,4)5)18(23)16(10-14)20(6,7)8/h9-10,12-13,23H,11H2,1-8H3,(H,21,22)/t12-,13-/m1/s1 |
Standard InCHIKey:   | ADVNUIUADIXWMI-CHWSQXEVSA-N |
Max Developmental Stage:   | Discontinued |
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 | 0.7333 | NPC206205 |
Intermediate Similarity | 0.7231 | NPC470039 |
Intermediate Similarity | 0.7153 | NPC160235 |
Intermediate Similarity | 0.7143 | NPC48525 |
Intermediate Similarity | 0.7071 | NPC478058 |
Intermediate Similarity | 0.7068 | NPC139946 |
Intermediate Similarity | 0.7014 | NPC217431 |
Intermediate Similarity | 0.7007 | NPC122117 |
Intermediate Similarity | 0.7 | NPC472919 |
Intermediate Similarity | 0.7 | NPC243677 |
Remote Similarity | 0.6992 | NPC63345 |
Remote Similarity | 0.6981 | NPC275837 |
Remote Similarity | 0.696 | NPC289769 |
Remote Similarity | 0.695 | NPC327070 |
Remote Similarity | 0.6917 | NPC75272 |
Remote Similarity | 0.6917 | NPC471954 |
Remote Similarity | 0.6905 | NPC144682 |
Remote Similarity | 0.6892 | NPC202743 |
Remote Similarity | 0.6889 | NPC228425 |
Remote Similarity | 0.6884 | NPC145023 |
Remote Similarity | 0.6884 | NPC610 |
Remote Similarity | 0.6884 | NPC175799 |
Remote Similarity | 0.6884 | NPC200988 |
Remote Similarity | 0.6875 | NPC474945 |
Remote Similarity | 0.6875 | NPC476022 |
Remote Similarity | 0.6875 | NPC55092 |
Remote Similarity | 0.687 | NPC303141 |
Remote Similarity | 0.687 | NPC219286 |
Remote Similarity | 0.687 | NPC99557 |
Remote Similarity | 0.6866 | NPC44732 |
Remote Similarity | 0.6861 | NPC474486 |
Remote Similarity | 0.6857 | NPC328485 |
Remote Similarity | 0.6853 | NPC10154 |
Remote Similarity | 0.6853 | NPC265413 |
Remote Similarity | 0.6842 | NPC31274 |
Remote Similarity | 0.6835 | NPC86198 |
Remote Similarity | 0.6831 | NPC325301 |
Remote Similarity | 0.6831 | NPC469927 |
Remote Similarity | 0.6828 | NPC473993 |
Remote Similarity | 0.6824 | NPC173034 |
Remote Similarity | 0.6824 | NPC302844 |
Remote Similarity | 0.6822 | NPC225506 |
Remote Similarity | 0.6815 | NPC308689 |
Remote Similarity | 0.6813 | NPC213224 |
Remote Similarity | 0.6812 | NPC123559 |
Remote Similarity | 0.6797 | NPC3218 |
Remote Similarity | 0.6791 | NPC326187 |
Remote Similarity | 0.6788 | NPC474114 |
Remote Similarity | 0.6788 | NPC473931 |
Remote Similarity | 0.6788 | NPC12656 |
Remote Similarity | 0.6788 | NPC114918 |
Remote Similarity | 0.6788 | NPC474050 |
Remote Similarity | 0.6786 | NPC109371 |
Remote Similarity | 0.6786 | NPC476020 |
Remote Similarity | 0.6786 | NPC470215 |
Remote Similarity | 0.6786 | NPC470214 |
Remote Similarity | 0.6786 | NPC70084 |
Remote Similarity | 0.6783 | NPC14141 |
Remote Similarity | 0.6781 | NPC476024 |
Remote Similarity | 0.6765 | NPC26615 |
Remote Similarity | 0.6744 | NPC128723 |
Remote Similarity | 0.6744 | NPC252821 |
Remote Similarity | 0.6744 | NPC122005 |
Remote Similarity | 0.6736 | NPC469568 |
Remote Similarity | 0.6736 | NPC474532 |
Remote Similarity | 0.6718 | NPC470202 |
Remote Similarity | 0.6718 | NPC269212 |
Remote Similarity | 0.6715 | NPC190212 |
Remote Similarity | 0.6715 | NPC296144 |
Remote Similarity | 0.6715 | NPC28784 |
Remote Similarity | 0.6714 | NPC203124 |
Remote Similarity | 0.6714 | NPC309434 |
Remote Similarity | 0.6713 | NPC121168 |
Remote Similarity | 0.6693 | NPC152415 |
Remote Similarity | 0.669 | NPC164852 |
Remote Similarity | 0.669 | NPC137416 |
Remote Similarity | 0.6689 | NPC163169 |
Remote Similarity | 0.6689 | NPC123 |
Remote Similarity | 0.6667 | NPC41851 |
Remote Similarity | 0.6667 | NPC473137 |
Remote Similarity | 0.6667 | NPC474130 |
Remote Similarity | 0.6667 | NPC469509 |
Remote Similarity | 0.6667 | NPC236981 |
Remote Similarity | 0.6667 | NPC323074 |
Remote Similarity | 0.6667 | NPC306074 |
Remote Similarity | 0.6645 | NPC272907 |
Remote Similarity | 0.6645 | NPC2681 |
Remote Similarity | 0.6644 | NPC474944 |
Remote Similarity | 0.6643 | NPC320864 |
Remote Similarity | 0.6641 | NPC101025 |
Remote Similarity | 0.6641 | NPC252105 |
Remote Similarity | 0.6641 | NPC222146 |
Remote Similarity | 0.6641 | NPC471578 |
Remote Similarity | 0.6623 | NPC470617 |
Remote Similarity | 0.6623 | NPC470616 |
Remote Similarity | 0.6622 | NPC131684 |
Remote Similarity | 0.6622 | NPC30174 |
Remote Similarity | 0.6622 | NPC86257 |
Remote Similarity | 0.6622 | NPC288290 |
Remote Similarity | 0.6621 | NPC474803 |
Remote Similarity | 0.6621 | NPC231767 |
Remote Similarity | 0.662 | NPC477037 |
Remote Similarity | 0.662 | NPC325544 |
Remote Similarity | 0.662 | NPC318581 |
Remote Similarity | 0.662 | NPC473136 |
Remote Similarity | 0.662 | NPC478121 |
Remote Similarity | 0.6618 | NPC208229 |
Remote Similarity | 0.6618 | NPC183700 |
Remote Similarity | 0.6615 | NPC171843 |
Remote Similarity | 0.6599 | NPC257947 |
Remote Similarity | 0.6599 | NPC66331 |
Remote Similarity | 0.6599 | NPC471077 |
Remote Similarity | 0.6597 | NPC46586 |
Remote Similarity | 0.6597 | NPC475192 |
Remote Similarity | 0.6597 | NPC204535 |
Remote Similarity | 0.6594 | NPC264558 |
Remote Similarity | 0.6593 | NPC262365 |
Remote Similarity | 0.6591 | NPC160382 |
Remote Similarity | 0.6591 | NPC62351 |
Remote Similarity | 0.6585 | NPC186595 |
Remote Similarity | 0.6581 | NPC27518 |
Remote Similarity | 0.6581 | NPC304110 |
Remote Similarity | 0.6575 | NPC477213 |
Remote Similarity | 0.6575 | NPC127975 |
Remote Similarity | 0.6573 | NPC470849 |
Remote Similarity | 0.6573 | NPC241001 |
Remote Similarity | 0.6573 | NPC470848 |
Remote Similarity | 0.6571 | NPC92 |
Remote Similarity | 0.6571 | NPC469663 |
Remote Similarity | 0.6571 | NPC477137 |
Remote Similarity | 0.6571 | NPC38893 |
Remote Similarity | 0.6571 | NPC308311 |
Remote Similarity | 0.6571 | NPC281277 |
Remote Similarity | 0.6569 | NPC470355 |
Remote Similarity | 0.6567 | NPC136962 |
Remote Similarity | 0.6565 | NPC469481 |
Remote Similarity | 0.6562 | NPC477206 |
Remote Similarity | 0.6561 | NPC477207 |
Remote Similarity | 0.6558 | NPC182249 |
Remote Similarity | 0.6558 | NPC76032 |
Remote Similarity | 0.6558 | NPC139243 |
Remote Similarity | 0.6558 | NPC116742 |
Remote Similarity | 0.6558 | NPC132723 |
Remote Similarity | 0.6556 | NPC19719 |
Remote Similarity | 0.6556 | NPC477280 |
Remote Similarity | 0.6556 | NPC476282 |
Remote Similarity | 0.6556 | NPC477281 |
Remote Similarity | 0.6547 | NPC197513 |
Remote Similarity | 0.6545 | NPC46067 |
Remote Similarity | 0.6544 | NPC282855 |
Remote Similarity | 0.6544 | NPC473524 |
Remote Similarity | 0.6544 | NPC26013 |
Remote Similarity | 0.6538 | NPC77492 |
Remote Similarity | 0.6536 | NPC476699 |
Remote Similarity | 0.6533 | NPC258073 |
Remote Similarity | 0.6533 | NPC312341 |
Remote Similarity | 0.6533 | NPC108553 |
Remote Similarity | 0.6531 | NPC204579 |
Remote Similarity | 0.6528 | NPC249340 |
Remote Similarity | 0.6528 | NPC31936 |
Remote Similarity | 0.6528 | NPC162935 |
Remote Similarity | 0.6525 | NPC76308 |
Remote Similarity | 0.6525 | NPC325295 |
Remote Similarity | 0.6525 | NPC477136 |
Remote Similarity | 0.6525 | NPC174087 |
Remote Similarity | 0.6522 | NPC199462 |
Remote Similarity | 0.6522 | NPC98372 |
Remote Similarity | 0.6522 | NPC228988 |
Remote Similarity | 0.6522 | NPC474310 |
Remote Similarity | 0.6519 | NPC126707 |
Remote Similarity | 0.6519 | NPC228737 |
Remote Similarity | 0.6516 | NPC155192 |
Remote Similarity | 0.6516 | NPC271494 |
Remote Similarity | 0.6516 | NPC473591 |
Remote Similarity | 0.6515 | NPC51015 |
Remote Similarity | 0.6513 | NPC11266 |
Remote Similarity | 0.6512 | NPC8392 |
Remote Similarity | 0.6512 | NPC246679 |
Remote Similarity | 0.651 | NPC59654 |
Remote Similarity | 0.651 | NPC271832 |
Remote Similarity | 0.6508 | NPC70436 |
Remote Similarity | 0.6507 | NPC20443 |
Remote Similarity | 0.6507 | NPC470008 |
Remote Similarity | 0.6507 | NPC60517 |
Remote Similarity | 0.6507 | NPC474237 |
Remote Similarity | 0.6507 | NPC146886 |
Remote Similarity | 0.6503 | NPC260832 |
Remote Similarity | 0.6503 | NPC475245 |
Remote Similarity | 0.6503 | NPC135467 |
Remote Similarity | 0.65 | NPC233669 |
Remote Similarity | 0.65 | NPC35797 |
Remote Similarity | 0.65 | NPC192948 |
Remote Similarity | 0.65 | NPC147179 |
Remote Similarity | 0.6497 | NPC252133 |
Remote Similarity | 0.6497 | NPC204644 |
Remote Similarity | 0.6496 | NPC132720 |
Remote Similarity | 0.6493 | NPC47284 |
Remote Similarity | 0.6493 | NPC138942 |
Remote Similarity | 0.649 | NPC323379 |
Remote Similarity | 0.649 | NPC327204 |
TTD   | DIB007053 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 368.20 |
ALogP   | 2.6488 |
MLogP   | 3.11 |
XLogP   | 5.674 |
HDA   | 3 |
HBD   | 2 |
Rotatable Bonds   | 18 |
TPSA   | 92.06 |
RO5 Violation   | 1 |