Drug ID:   | NPD1006 |
Drug Name:   | |
Molecular Formula:   | C13H14O4S |
Canonical SMILES:   | CCOc1cc2sc(cc2cc1OCC)C(=O)O |
Standard InCHI:   | InChI=1S/C13H14O4S/c1-3-16-9-5-8-6-12(13(14)15)18-11(8)7-10(9)17-4-2/h5-7H,3-4H2,1-2H3,(H,14,15) |
Standard InCHIKey:   | PDUXMHXBBXXJFQ-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 |
---|---|---|
Intermediate Similarity | 0.7677 | NPC204592 |
Intermediate Similarity | 0.7516 | NPC90431 |
Intermediate Similarity | 0.7516 | NPC473090 |
Intermediate Similarity | 0.7471 | NPC145990 |
Intermediate Similarity | 0.7469 | NPC213900 |
Intermediate Similarity | 0.7468 | NPC285776 |
Intermediate Similarity | 0.7438 | NPC326065 |
Intermediate Similarity | 0.7415 | NPC205502 |
Intermediate Similarity | 0.7403 | NPC241354 |
Intermediate Similarity | 0.7374 | NPC149571 |
Intermediate Similarity | 0.7372 | NPC111888 |
Intermediate Similarity | 0.7368 | NPC280767 |
Intermediate Similarity | 0.7365 | NPC37858 |
Intermediate Similarity | 0.7355 | NPC298268 |
Intermediate Similarity | 0.7349 | NPC261322 |
Intermediate Similarity | 0.7333 | NPC194416 |
Intermediate Similarity | 0.7333 | NPC472969 |
Intermediate Similarity | 0.7333 | NPC177291 |
Intermediate Similarity | 0.7325 | NPC283823 |
Intermediate Similarity | 0.7325 | NPC475468 |
Intermediate Similarity | 0.7325 | NPC159418 |
Intermediate Similarity | 0.7312 | NPC284409 |
Intermediate Similarity | 0.7312 | NPC207516 |
Intermediate Similarity | 0.7297 | NPC124916 |
Intermediate Similarity | 0.7289 | NPC476394 |
Intermediate Similarity | 0.7289 | NPC98809 |
Intermediate Similarity | 0.7278 | NPC5310 |
Intermediate Similarity | 0.7278 | NPC144662 |
Intermediate Similarity | 0.7278 | NPC300776 |
Intermediate Similarity | 0.7278 | NPC45404 |
Intermediate Similarity | 0.7278 | NPC155098 |
Intermediate Similarity | 0.7278 | NPC176814 |
Intermediate Similarity | 0.7278 | NPC68779 |
Intermediate Similarity | 0.7278 | NPC4982 |
Intermediate Similarity | 0.7278 | NPC471110 |
Intermediate Similarity | 0.7273 | NPC32163 |
Intermediate Similarity | 0.7273 | NPC16651 |
Intermediate Similarity | 0.7261 | NPC50763 |
Intermediate Similarity | 0.7246 | NPC473091 |
Intermediate Similarity | 0.7244 | NPC66905 |
Intermediate Similarity | 0.7222 | NPC28398 |
Intermediate Similarity | 0.7208 | NPC154275 |
Intermediate Similarity | 0.7208 | NPC120225 |
Intermediate Similarity | 0.7208 | NPC213552 |
Intermediate Similarity | 0.7202 | NPC243891 |
Intermediate Similarity | 0.72 | NPC202474 |
Intermediate Similarity | 0.7195 | NPC469615 |
Intermediate Similarity | 0.719 | NPC20443 |
Intermediate Similarity | 0.719 | NPC146886 |
Intermediate Similarity | 0.719 | NPC60517 |
Intermediate Similarity | 0.7186 | NPC111785 |
Intermediate Similarity | 0.7171 | NPC291189 |
Intermediate Similarity | 0.7171 | NPC69403 |
Intermediate Similarity | 0.7171 | NPC114298 |
Intermediate Similarity | 0.7169 | NPC32058 |
Intermediate Similarity | 0.7169 | NPC85734 |
Intermediate Similarity | 0.7161 | NPC123228 |
Intermediate Similarity | 0.7161 | NPC5018 |
Intermediate Similarity | 0.7161 | NPC151167 |
Intermediate Similarity | 0.7161 | NPC123722 |
Intermediate Similarity | 0.7161 | NPC281020 |
Intermediate Similarity | 0.7161 | NPC223807 |
Intermediate Similarity | 0.7161 | NPC117237 |
Intermediate Similarity | 0.7161 | NPC276466 |
Intermediate Similarity | 0.7161 | NPC286683 |
Intermediate Similarity | 0.7161 | NPC203719 |
Intermediate Similarity | 0.716 | NPC75695 |
Intermediate Similarity | 0.716 | NPC267091 |
Intermediate Similarity | 0.716 | NPC289690 |
Intermediate Similarity | 0.716 | NPC288452 |
Intermediate Similarity | 0.7152 | NPC204466 |
Intermediate Similarity | 0.7152 | NPC469683 |
Intermediate Similarity | 0.7152 | NPC225245 |
Intermediate Similarity | 0.7152 | NPC113397 |
Intermediate Similarity | 0.7143 | NPC112068 |
Intermediate Similarity | 0.7143 | NPC110899 |
Intermediate Similarity | 0.7143 | NPC473626 |
Intermediate Similarity | 0.7143 | NPC25305 |
Intermediate Similarity | 0.7143 | NPC289459 |
Intermediate Similarity | 0.7143 | NPC125417 |
Intermediate Similarity | 0.7143 | NPC95679 |
Intermediate Similarity | 0.7143 | NPC294941 |
Intermediate Similarity | 0.7135 | NPC80489 |
Intermediate Similarity | 0.7134 | NPC27220 |
Intermediate Similarity | 0.7125 | NPC139519 |
Intermediate Similarity | 0.7124 | NPC242372 |
Intermediate Similarity | 0.7124 | NPC4181 |
Intermediate Similarity | 0.7124 | NPC257976 |
Intermediate Similarity | 0.7124 | NPC164778 |
Intermediate Similarity | 0.7118 | NPC60211 |
Intermediate Similarity | 0.7115 | NPC226661 |
Intermediate Similarity | 0.7114 | NPC240664 |
Intermediate Similarity | 0.7108 | NPC9370 |
Intermediate Similarity | 0.7108 | NPC287495 |
Intermediate Similarity | 0.7107 | NPC288743 |
Intermediate Similarity | 0.7105 | NPC70752 |
Intermediate Similarity | 0.7099 | NPC233780 |
Intermediate Similarity | 0.7097 | NPC303680 |
Intermediate Similarity | 0.7097 | NPC90128 |
Intermediate Similarity | 0.7097 | NPC84076 |
Intermediate Similarity | 0.7097 | NPC179777 |
Intermediate Similarity | 0.7097 | NPC475236 |
Intermediate Similarity | 0.7091 | NPC258307 |
Intermediate Similarity | 0.7091 | NPC134975 |
Intermediate Similarity | 0.7091 | NPC46880 |
Intermediate Similarity | 0.7091 | NPC160378 |
Intermediate Similarity | 0.7078 | NPC273686 |
Intermediate Similarity | 0.7078 | NPC288945 |
Intermediate Similarity | 0.7078 | NPC221798 |
Intermediate Similarity | 0.7078 | NPC312404 |
Intermediate Similarity | 0.7078 | NPC246704 |
Intermediate Similarity | 0.7076 | NPC469888 |
Intermediate Similarity | 0.707 | NPC304622 |
Intermediate Similarity | 0.707 | NPC226855 |
Intermediate Similarity | 0.707 | NPC83062 |
Intermediate Similarity | 0.7067 | NPC137537 |
Intermediate Similarity | 0.7067 | NPC107588 |
Intermediate Similarity | 0.7067 | NPC164706 |
Intermediate Similarity | 0.7067 | NPC70744 |
Intermediate Similarity | 0.7067 | NPC272471 |
Intermediate Similarity | 0.7059 | NPC36130 |
Intermediate Similarity | 0.7059 | NPC134905 |
Intermediate Similarity | 0.7045 | NPC89131 |
Intermediate Similarity | 0.7039 | NPC20395 |
Intermediate Similarity | 0.7039 | NPC295317 |
Intermediate Similarity | 0.7035 | NPC10205 |
Intermediate Similarity | 0.7035 | NPC268008 |
Intermediate Similarity | 0.7032 | NPC173608 |
Intermediate Similarity | 0.7029 | NPC216916 |
Intermediate Similarity | 0.7029 | NPC469889 |
Intermediate Similarity | 0.7025 | NPC299010 |
Intermediate Similarity | 0.702 | NPC57501 |
Intermediate Similarity | 0.702 | NPC299406 |
Intermediate Similarity | 0.7019 | NPC208760 |
Intermediate Similarity | 0.7018 | NPC131121 |
Intermediate Similarity | 0.7018 | NPC137813 |
Intermediate Similarity | 0.7018 | NPC199773 |
Intermediate Similarity | 0.7013 | NPC474691 |
Intermediate Similarity | 0.7012 | NPC166137 |
Intermediate Similarity | 0.7012 | NPC29599 |
Intermediate Similarity | 0.7012 | NPC282291 |
Intermediate Similarity | 0.7012 | NPC100675 |
Intermediate Similarity | 0.7006 | NPC287275 |
Intermediate Similarity | 0.7006 | NPC30890 |
Intermediate Similarity | 0.7006 | NPC2596 |
Intermediate Similarity | 0.7 | NPC307006 |
Intermediate Similarity | 0.7 | NPC96501 |
Intermediate Similarity | 0.7 | NPC129889 |
Remote Similarity | 0.6994 | NPC45131 |
Remote Similarity | 0.6994 | NPC261090 |
Remote Similarity | 0.6994 | NPC471405 |
Remote Similarity | 0.6994 | NPC261484 |
Remote Similarity | 0.6994 | NPC325625 |
Remote Similarity | 0.6988 | NPC304956 |
Remote Similarity | 0.6987 | NPC474476 |
Remote Similarity | 0.6982 | NPC107636 |
Remote Similarity | 0.6982 | NPC127827 |
Remote Similarity | 0.6981 | NPC318799 |
Remote Similarity | 0.6981 | NPC104854 |
Remote Similarity | 0.6977 | NPC194095 |
Remote Similarity | 0.6977 | NPC327032 |
Remote Similarity | 0.6977 | NPC191046 |
Remote Similarity | 0.6975 | NPC160425 |
Remote Similarity | 0.6975 | NPC102260 |
Remote Similarity | 0.6975 | NPC278832 |
Remote Similarity | 0.6975 | NPC77955 |
Remote Similarity | 0.6975 | NPC230968 |
Remote Similarity | 0.6975 | NPC64157 |
Remote Similarity | 0.6974 | NPC2058 |
Remote Similarity | 0.6971 | NPC200594 |
Remote Similarity | 0.6971 | NPC47623 |
Remote Similarity | 0.697 | NPC253722 |
Remote Similarity | 0.697 | NPC253481 |
Remote Similarity | 0.697 | NPC31751 |
Remote Similarity | 0.6968 | NPC30216 |
Remote Similarity | 0.6964 | NPC153620 |
Remote Similarity | 0.6964 | NPC308799 |
Remote Similarity | 0.6964 | NPC24257 |
Remote Similarity | 0.6962 | NPC170546 |
Remote Similarity | 0.6962 | NPC939 |
Remote Similarity | 0.6962 | NPC261759 |
Remote Similarity | 0.6962 | NPC66246 |
Remote Similarity | 0.6959 | NPC303522 |
Remote Similarity | 0.6957 | NPC265793 |
Remote Similarity | 0.6957 | NPC237330 |
Remote Similarity | 0.6954 | NPC226759 |
Remote Similarity | 0.6954 | NPC143328 |
Remote Similarity | 0.6954 | NPC293424 |
Remote Similarity | 0.6954 | NPC159916 |
Remote Similarity | 0.6954 | NPC82733 |
Remote Similarity | 0.6954 | NPC277460 |
Remote Similarity | 0.6954 | NPC76458 |
Remote Similarity | 0.6951 | NPC147379 |
Remote Similarity | 0.6951 | NPC4796 |
Remote Similarity | 0.6949 | NPC45943 |
Remote Similarity | 0.6949 | NPC15819 |
Remote Similarity | 0.6946 | NPC300603 |
Remote Similarity | 0.6946 | NPC91694 |
Remote Similarity | 0.6946 | NPC53884 |
Remote Similarity | 0.6946 | NPC258671 |
TTD   | DIB006964 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 266.06 |
ALogP   | 0.748 |
MLogP   | 2.34 |
XLogP   | 2.346 |
HDA   | 2 |
HBD   | 1 |
Rotatable Bonds   | 8 |
TPSA   | 84 |
RO5 Violation   | 0 |