Drug ID:   | NPD3808 |
Drug Name:   | |
Molecular Formula:   | C20H18F3NO4 |
Canonical SMILES:   | O=C1c2ccccc2CN1[C@@H]1c2cc(ccc2OC([C@H]1O)(C)C)OC(F)(F)F |
Standard InCHI:   | InChI=1S/C20H18F3NO4/c1-19(2)17(25)16(24-10-11-5-3-4-6-13(11)18(24)26)14-9-12(27-20(21,22)23)7-8-15(14)28-19/h3-9,16-17,25H,10H2,1-2H3/t16-,17+/m1/s1 |
Standard InCHIKey:   | ZORATYFUTXFLJS-SJORKVTESA-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 | 0.7821 | NPC469479 |
Intermediate Similarity | 0.7796 | NPC99723 |
Intermediate Similarity | 0.7637 | NPC469505 |
Intermediate Similarity | 0.761 | NPC314914 |
Intermediate Similarity | 0.761 | NPC478046 |
Intermediate Similarity | 0.761 | NPC328856 |
Intermediate Similarity | 0.761 | NPC478047 |
Intermediate Similarity | 0.761 | NPC180210 |
Intermediate Similarity | 0.761 | NPC321226 |
Intermediate Similarity | 0.7573 | NPC284236 |
Intermediate Similarity | 0.7573 | NPC316368 |
Intermediate Similarity | 0.7561 | NPC478048 |
Intermediate Similarity | 0.7526 | NPC94499 |
Intermediate Similarity | 0.75 | NPC170101 |
Intermediate Similarity | 0.75 | NPC222524 |
Intermediate Similarity | 0.75 | NPC24228 |
Intermediate Similarity | 0.7474 | NPC473562 |
Intermediate Similarity | 0.7462 | NPC124302 |
Intermediate Similarity | 0.7462 | NPC70290 |
Intermediate Similarity | 0.7462 | NPC215098 |
Intermediate Similarity | 0.7462 | NPC46744 |
Intermediate Similarity | 0.7462 | NPC73020 |
Intermediate Similarity | 0.7462 | NPC14622 |
Intermediate Similarity | 0.7461 | NPC208890 |
Intermediate Similarity | 0.7449 | NPC477258 |
Intermediate Similarity | 0.7409 | NPC162694 |
Intermediate Similarity | 0.7409 | NPC477259 |
Intermediate Similarity | 0.7409 | NPC169387 |
Intermediate Similarity | 0.7404 | NPC82056 |
Intermediate Similarity | 0.7403 | NPC133817 |
Intermediate Similarity | 0.7403 | NPC476443 |
Intermediate Similarity | 0.74 | NPC328700 |
Intermediate Similarity | 0.74 | NPC119818 |
Intermediate Similarity | 0.74 | NPC2173 |
Intermediate Similarity | 0.74 | NPC202771 |
Intermediate Similarity | 0.7394 | NPC2314 |
Intermediate Similarity | 0.7391 | NPC38964 |
Intermediate Similarity | 0.7387 | NPC226652 |
Intermediate Similarity | 0.7387 | NPC72788 |
Intermediate Similarity | 0.7387 | NPC314100 |
Intermediate Similarity | 0.7387 | NPC120671 |
Intermediate Similarity | 0.7366 | NPC284842 |
Intermediate Similarity | 0.736 | NPC33256 |
Intermediate Similarity | 0.7351 | NPC35345 |
Intermediate Similarity | 0.733 | NPC32154 |
Intermediate Similarity | 0.7316 | NPC241704 |
Intermediate Similarity | 0.7316 | NPC35680 |
Intermediate Similarity | 0.7313 | NPC286135 |
Intermediate Similarity | 0.7312 | NPC474858 |
Intermediate Similarity | 0.7306 | NPC116007 |
Intermediate Similarity | 0.7302 | NPC232386 |
Intermediate Similarity | 0.7302 | NPC152680 |
Intermediate Similarity | 0.7302 | NPC190783 |
Intermediate Similarity | 0.7277 | NPC329816 |
Intermediate Similarity | 0.7273 | NPC150879 |
Intermediate Similarity | 0.725 | NPC267414 |
Intermediate Similarity | 0.7247 | NPC223873 |
Intermediate Similarity | 0.7243 | NPC153631 |
Intermediate Similarity | 0.724 | NPC27887 |
Intermediate Similarity | 0.7238 | NPC475890 |
Intermediate Similarity | 0.7231 | NPC230098 |
Intermediate Similarity | 0.7228 | NPC59028 |
Intermediate Similarity | 0.7228 | NPC92191 |
Intermediate Similarity | 0.7225 | NPC474470 |
Intermediate Similarity | 0.7211 | NPC329992 |
Intermediate Similarity | 0.7208 | NPC226708 |
Intermediate Similarity | 0.7194 | NPC283207 |
Intermediate Similarity | 0.7194 | NPC141440 |
Intermediate Similarity | 0.7193 | NPC266425 |
Intermediate Similarity | 0.7189 | NPC135006 |
Intermediate Similarity | 0.7189 | NPC477833 |
Intermediate Similarity | 0.7186 | NPC308709 |
Intermediate Similarity | 0.7178 | NPC316164 |
Intermediate Similarity | 0.7176 | NPC315914 |
Intermediate Similarity | 0.7174 | NPC129603 |
Intermediate Similarity | 0.7158 | NPC67978 |
Intermediate Similarity | 0.7158 | NPC225597 |
Intermediate Similarity | 0.7158 | NPC227683 |
Intermediate Similarity | 0.7158 | NPC477640 |
Intermediate Similarity | 0.7158 | NPC303581 |
Intermediate Similarity | 0.7158 | NPC470739 |
Intermediate Similarity | 0.715 | NPC66909 |
Intermediate Similarity | 0.715 | NPC474745 |
Intermediate Similarity | 0.715 | NPC220961 |
Intermediate Similarity | 0.7143 | NPC67346 |
Intermediate Similarity | 0.7143 | NPC158148 |
Intermediate Similarity | 0.7143 | NPC266176 |
Intermediate Similarity | 0.7143 | NPC83198 |
Intermediate Similarity | 0.7143 | NPC204908 |
Intermediate Similarity | 0.7143 | NPC471073 |
Intermediate Similarity | 0.7143 | NPC290759 |
Intermediate Similarity | 0.7143 | NPC270811 |
Intermediate Similarity | 0.7143 | NPC82533 |
Intermediate Similarity | 0.7129 | NPC315253 |
Intermediate Similarity | 0.7128 | NPC83511 |
Intermediate Similarity | 0.7128 | NPC329717 |
Intermediate Similarity | 0.7123 | NPC316292 |
Intermediate Similarity | 0.7122 | NPC80472 |
Intermediate Similarity | 0.7114 | NPC293624 |
Intermediate Similarity | 0.7112 | NPC233650 |
Intermediate Similarity | 0.7107 | NPC237579 |
Intermediate Similarity | 0.7105 | NPC474475 |
Intermediate Similarity | 0.7103 | NPC148124 |
Intermediate Similarity | 0.7098 | NPC474325 |
Intermediate Similarity | 0.7097 | NPC205167 |
Intermediate Similarity | 0.7097 | NPC177742 |
Intermediate Similarity | 0.7097 | NPC249274 |
Intermediate Similarity | 0.7094 | NPC64576 |
Intermediate Similarity | 0.7094 | NPC254045 |
Intermediate Similarity | 0.7094 | NPC201055 |
Intermediate Similarity | 0.7094 | NPC151470 |
Intermediate Similarity | 0.709 | NPC210140 |
Intermediate Similarity | 0.7088 | NPC119669 |
Intermediate Similarity | 0.7087 | NPC314596 |
Intermediate Similarity | 0.7087 | NPC257266 |
Intermediate Similarity | 0.7083 | NPC304675 |
Intermediate Similarity | 0.7083 | NPC308267 |
Intermediate Similarity | 0.7081 | NPC65490 |
Intermediate Similarity | 0.7081 | NPC315707 |
Intermediate Similarity | 0.7081 | NPC40389 |
Intermediate Similarity | 0.7081 | NPC78359 |
Intermediate Similarity | 0.7081 | NPC148014 |
Intermediate Similarity | 0.7079 | NPC42286 |
Intermediate Similarity | 0.7077 | NPC248642 |
Intermediate Similarity | 0.7077 | NPC206061 |
Intermediate Similarity | 0.7077 | NPC102760 |
Intermediate Similarity | 0.7074 | NPC169743 |
Intermediate Similarity | 0.7074 | NPC134858 |
Intermediate Similarity | 0.7074 | NPC471651 |
Intermediate Similarity | 0.7072 | NPC477565 |
Intermediate Similarity | 0.7072 | NPC103379 |
Intermediate Similarity | 0.7068 | NPC129578 |
Intermediate Similarity | 0.7065 | NPC36607 |
Intermediate Similarity | 0.7062 | NPC244554 |
Intermediate Similarity | 0.7059 | NPC97086 |
Intermediate Similarity | 0.7059 | NPC140577 |
Intermediate Similarity | 0.7059 | NPC43069 |
Intermediate Similarity | 0.7056 | NPC99724 |
Intermediate Similarity | 0.7056 | NPC476151 |
Intermediate Similarity | 0.7053 | NPC475686 |
Intermediate Similarity | 0.7053 | NPC257728 |
Intermediate Similarity | 0.7053 | NPC58766 |
Intermediate Similarity | 0.705 | NPC469815 |
Intermediate Similarity | 0.705 | NPC469816 |
Intermediate Similarity | 0.7047 | NPC237044 |
Intermediate Similarity | 0.7044 | NPC475654 |
Intermediate Similarity | 0.7044 | NPC313274 |
Intermediate Similarity | 0.7044 | NPC476661 |
Intermediate Similarity | 0.7043 | NPC478223 |
Intermediate Similarity | 0.7041 | NPC475981 |
Intermediate Similarity | 0.7041 | NPC474746 |
Intermediate Similarity | 0.7041 | NPC156576 |
Intermediate Similarity | 0.7041 | NPC475566 |
Intermediate Similarity | 0.7039 | NPC314946 |
Intermediate Similarity | 0.7037 | NPC472402 |
Intermediate Similarity | 0.7037 | NPC124657 |
Intermediate Similarity | 0.7035 | NPC196231 |
Intermediate Similarity | 0.7033 | NPC68967 |
Intermediate Similarity | 0.703 | NPC316412 |
Intermediate Similarity | 0.703 | NPC83019 |
Intermediate Similarity | 0.703 | NPC315351 |
Intermediate Similarity | 0.7029 | NPC471316 |
Intermediate Similarity | 0.7029 | NPC231163 |
Intermediate Similarity | 0.7029 | NPC318591 |
Intermediate Similarity | 0.7027 | NPC84721 |
Intermediate Similarity | 0.7027 | NPC147091 |
Intermediate Similarity | 0.702 | NPC166979 |
Intermediate Similarity | 0.7019 | NPC153365 |
Intermediate Similarity | 0.7016 | NPC311991 |
Intermediate Similarity | 0.7015 | NPC308895 |
Intermediate Similarity | 0.701 | NPC327005 |
Intermediate Similarity | 0.701 | NPC148693 |
Intermediate Similarity | 0.701 | NPC294790 |
Intermediate Similarity | 0.701 | NPC118633 |
Intermediate Similarity | 0.701 | NPC476662 |
Intermediate Similarity | 0.7005 | NPC26353 |
Intermediate Similarity | 0.7005 | NPC18402 |
Intermediate Similarity | 0.7005 | NPC214629 |
Intermediate Similarity | 0.7 | NPC100566 |
Intermediate Similarity | 0.7 | NPC475985 |
Intermediate Similarity | 0.7 | NPC469642 |
Remote Similarity | 0.6995 | NPC49353 |
Remote Similarity | 0.6986 | NPC197125 |
Remote Similarity | 0.6984 | NPC231198 |
Remote Similarity | 0.6984 | NPC478222 |
Remote Similarity | 0.6984 | NPC96031 |
Remote Similarity | 0.698 | NPC204580 |
Remote Similarity | 0.6978 | NPC140722 |
Remote Similarity | 0.6978 | NPC4958 |
Remote Similarity | 0.6978 | NPC92054 |
Remote Similarity | 0.6976 | NPC232533 |
Remote Similarity | 0.6976 | NPC243483 |
Remote Similarity | 0.6974 | NPC126284 |
Remote Similarity | 0.6973 | NPC5238 |
Remote Similarity | 0.6973 | NPC39701 |
Remote Similarity | 0.6973 | NPC207757 |
Remote Similarity | 0.6973 | NPC249797 |
Remote Similarity | 0.6973 | NPC127674 |
Remote Similarity | 0.6973 | NPC295691 |
Remote Similarity | 0.6973 | NPC172765 |
TTD   | DIB015063 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 393.12 |
ALogP   | 1.3402 |
MLogP   | 2.78 |
XLogP   | 4.537 |
HDA   | 3 |
HBD   | 1 |
Rotatable Bonds   | 9 |
TPSA   | 59 |
RO5 Violation   | 0 |