Drug ID:   | NPD2411 |
Drug Name:   | Ramosetron |
Molecular Formula:   | C17H17N3O |
Canonical SMILES:   | O=C(c1cn(c2c1cccc2)C)[C@@H]1CCc2c(C1)[nH]cn2 |
Standard InCHI:   | InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1 |
Standard InCHIKey:   | NTHPAPBPFQJABD-LLVKDONJSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | TTD; DrugBank |
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 |
---|---|---|
High Similarity | 0.8883 | NPC116555 |
High Similarity | 0.8812 | NPC267811 |
Intermediate Similarity | 0.8316 | NPC326422 |
Intermediate Similarity | 0.8279 | NPC267078 |
Intermediate Similarity | 0.8279 | NPC935 |
Intermediate Similarity | 0.8241 | NPC474357 |
Intermediate Similarity | 0.8218 | NPC317701 |
Intermediate Similarity | 0.8214 | NPC476460 |
Intermediate Similarity | 0.8211 | NPC284775 |
Intermediate Similarity | 0.8148 | NPC470323 |
Intermediate Similarity | 0.8131 | NPC304203 |
Intermediate Similarity | 0.8083 | NPC191415 |
Intermediate Similarity | 0.7868 | NPC476341 |
Intermediate Similarity | 0.7846 | NPC16659 |
Intermediate Similarity | 0.782 | NPC473218 |
Intermediate Similarity | 0.782 | NPC470702 |
Intermediate Similarity | 0.7817 | NPC477003 |
Intermediate Similarity | 0.78 | NPC324091 |
Intermediate Similarity | 0.7795 | NPC265710 |
Intermediate Similarity | 0.7783 | NPC470703 |
Intermediate Similarity | 0.7783 | NPC282247 |
Intermediate Similarity | 0.7766 | NPC102755 |
Intermediate Similarity | 0.7744 | NPC240088 |
Intermediate Similarity | 0.7744 | NPC473380 |
Intermediate Similarity | 0.7688 | NPC99939 |
Intermediate Similarity | 0.7688 | NPC308931 |
Intermediate Similarity | 0.767 | NPC237414 |
Intermediate Similarity | 0.7659 | NPC167710 |
Intermediate Similarity | 0.765 | NPC135601 |
Intermediate Similarity | 0.765 | NPC17273 |
Intermediate Similarity | 0.765 | NPC141612 |
Intermediate Similarity | 0.7641 | NPC293216 |
Intermediate Similarity | 0.7604 | NPC42372 |
Intermediate Similarity | 0.7602 | NPC151635 |
Intermediate Similarity | 0.7592 | NPC470203 |
Intermediate Similarity | 0.7574 | NPC63109 |
Intermediate Similarity | 0.7573 | NPC227582 |
Intermediate Similarity | 0.755 | NPC21429 |
Intermediate Similarity | 0.7542 | NPC74619 |
Intermediate Similarity | 0.7539 | NPC470204 |
Intermediate Similarity | 0.7524 | NPC79356 |
Intermediate Similarity | 0.7524 | NPC102592 |
Intermediate Similarity | 0.7512 | NPC133003 |
Intermediate Similarity | 0.75 | NPC74413 |
Intermediate Similarity | 0.7488 | NPC6865 |
Intermediate Similarity | 0.7488 | NPC153980 |
Intermediate Similarity | 0.7466 | NPC229893 |
Intermediate Similarity | 0.7464 | NPC252338 |
Intermediate Similarity | 0.7455 | NPC69843 |
Intermediate Similarity | 0.745 | NPC470677 |
Intermediate Similarity | 0.7442 | NPC72956 |
Intermediate Similarity | 0.7413 | NPC470205 |
Intermediate Similarity | 0.7411 | NPC252572 |
Intermediate Similarity | 0.74 | NPC88110 |
Intermediate Similarity | 0.7393 | NPC260900 |
Intermediate Similarity | 0.7374 | NPC317054 |
Intermediate Similarity | 0.7374 | NPC469529 |
Intermediate Similarity | 0.7371 | NPC21174 |
Intermediate Similarity | 0.7371 | NPC271797 |
Intermediate Similarity | 0.7368 | NPC474389 |
Intermediate Similarity | 0.7361 | NPC54981 |
Intermediate Similarity | 0.7356 | NPC128244 |
Intermediate Similarity | 0.7354 | NPC53947 |
Intermediate Similarity | 0.7333 | NPC156003 |
Intermediate Similarity | 0.7333 | NPC115232 |
Intermediate Similarity | 0.7333 | NPC477004 |
Intermediate Similarity | 0.7327 | NPC471193 |
Intermediate Similarity | 0.7327 | NPC471194 |
Intermediate Similarity | 0.7324 | NPC473376 |
Intermediate Similarity | 0.731 | NPC471943 |
Intermediate Similarity | 0.7306 | NPC300238 |
Intermediate Similarity | 0.7306 | NPC471192 |
Intermediate Similarity | 0.7296 | NPC56233 |
Intermediate Similarity | 0.7284 | NPC295452 |
Intermediate Similarity | 0.7284 | NPC171393 |
Intermediate Similarity | 0.7268 | NPC122141 |
Intermediate Similarity | 0.726 | NPC267343 |
Intermediate Similarity | 0.726 | NPC188821 |
Intermediate Similarity | 0.726 | NPC474180 |
Intermediate Similarity | 0.7231 | NPC214106 |
Intermediate Similarity | 0.7222 | NPC71238 |
Intermediate Similarity | 0.722 | NPC62749 |
Intermediate Similarity | 0.7216 | NPC135141 |
Intermediate Similarity | 0.7216 | NPC92796 |
Intermediate Similarity | 0.7212 | NPC272458 |
Intermediate Similarity | 0.7212 | NPC216550 |
Intermediate Similarity | 0.7212 | NPC47190 |
Intermediate Similarity | 0.7211 | NPC321911 |
Intermediate Similarity | 0.7208 | NPC114637 |
Intermediate Similarity | 0.7206 | NPC228835 |
Intermediate Similarity | 0.7206 | NPC467063 |
Intermediate Similarity | 0.7204 | NPC67288 |
Intermediate Similarity | 0.7204 | NPC131887 |
Intermediate Similarity | 0.7198 | NPC154339 |
Intermediate Similarity | 0.7196 | NPC288838 |
Intermediate Similarity | 0.7194 | NPC317105 |
Intermediate Similarity | 0.7194 | NPC478182 |
Intermediate Similarity | 0.7188 | NPC325903 |
Intermediate Similarity | 0.7184 | NPC17059 |
Intermediate Similarity | 0.7178 | NPC11126 |
Intermediate Similarity | 0.7177 | NPC77101 |
Intermediate Similarity | 0.7175 | NPC276657 |
Intermediate Similarity | 0.717 | NPC201266 |
Intermediate Similarity | 0.717 | NPC474318 |
Intermediate Similarity | 0.717 | NPC153123 |
Intermediate Similarity | 0.717 | NPC81535 |
Intermediate Similarity | 0.717 | NPC475914 |
Intermediate Similarity | 0.717 | NPC220797 |
Intermediate Similarity | 0.717 | NPC268744 |
Intermediate Similarity | 0.7164 | NPC280852 |
Intermediate Similarity | 0.7158 | NPC469811 |
Intermediate Similarity | 0.7158 | NPC179787 |
Intermediate Similarity | 0.7158 | NPC201380 |
Intermediate Similarity | 0.7157 | NPC117027 |
Intermediate Similarity | 0.715 | NPC321708 |
Intermediate Similarity | 0.715 | NPC473666 |
Intermediate Similarity | 0.7143 | NPC157828 |
Intermediate Similarity | 0.7143 | NPC73994 |
Intermediate Similarity | 0.7143 | NPC202812 |
Intermediate Similarity | 0.7143 | NPC477042 |
Intermediate Similarity | 0.7143 | NPC242116 |
Intermediate Similarity | 0.7143 | NPC195239 |
Intermediate Similarity | 0.7136 | NPC77241 |
Intermediate Similarity | 0.7136 | NPC13456 |
Intermediate Similarity | 0.7136 | NPC269203 |
Intermediate Similarity | 0.7136 | NPC166209 |
Intermediate Similarity | 0.7136 | NPC476527 |
Intermediate Similarity | 0.7136 | NPC54744 |
Intermediate Similarity | 0.7129 | NPC83774 |
Intermediate Similarity | 0.7123 | NPC474916 |
Intermediate Similarity | 0.7122 | NPC110158 |
Intermediate Similarity | 0.7121 | NPC49217 |
Intermediate Similarity | 0.7117 | NPC27041 |
Intermediate Similarity | 0.7109 | NPC11445 |
Intermediate Similarity | 0.7108 | NPC307191 |
Intermediate Similarity | 0.7107 | NPC265100 |
Intermediate Similarity | 0.7107 | NPC478184 |
Intermediate Similarity | 0.7105 | NPC63545 |
Intermediate Similarity | 0.7087 | NPC207686 |
Intermediate Similarity | 0.7082 | NPC101350 |
Intermediate Similarity | 0.7081 | NPC138370 |
Intermediate Similarity | 0.7077 | NPC216643 |
Intermediate Similarity | 0.7077 | NPC76982 |
Intermediate Similarity | 0.707 | NPC476073 |
Intermediate Similarity | 0.7068 | NPC114209 |
Intermediate Similarity | 0.7065 | NPC161861 |
Intermediate Similarity | 0.7064 | NPC266249 |
Intermediate Similarity | 0.7062 | NPC476297 |
Intermediate Similarity | 0.7062 | NPC476219 |
Intermediate Similarity | 0.7059 | NPC221100 |
Intermediate Similarity | 0.7059 | NPC234078 |
Intermediate Similarity | 0.7059 | NPC61011 |
Intermediate Similarity | 0.7053 | NPC94752 |
Intermediate Similarity | 0.7041 | NPC293487 |
Intermediate Similarity | 0.7039 | NPC235685 |
Intermediate Similarity | 0.7028 | NPC472293 |
Intermediate Similarity | 0.7027 | NPC474412 |
Intermediate Similarity | 0.7023 | NPC469308 |
Intermediate Similarity | 0.7019 | NPC278434 |
Intermediate Similarity | 0.7016 | NPC143872 |
Intermediate Similarity | 0.7014 | NPC110182 |
Intermediate Similarity | 0.701 | NPC213468 |
Intermediate Similarity | 0.701 | NPC55772 |
Intermediate Similarity | 0.7005 | NPC100104 |
Intermediate Similarity | 0.7005 | NPC470680 |
Intermediate Similarity | 0.7 | NPC70949 |
Intermediate Similarity | 0.7 | NPC123839 |
Remote Similarity | 0.6996 | NPC470731 |
Remote Similarity | 0.6996 | NPC470732 |
Remote Similarity | 0.6996 | NPC322064 |
Remote Similarity | 0.699 | NPC236711 |
Remote Similarity | 0.697 | NPC225018 |
Remote Similarity | 0.6968 | NPC320968 |
Remote Similarity | 0.6968 | NPC73767 |
Remote Similarity | 0.6967 | NPC472292 |
Remote Similarity | 0.6965 | NPC194411 |
Remote Similarity | 0.6964 | NPC472285 |
Remote Similarity | 0.6963 | NPC314372 |
Remote Similarity | 0.6961 | NPC84827 |
Remote Similarity | 0.6961 | NPC14113 |
Remote Similarity | 0.6961 | NPC145885 |
Remote Similarity | 0.6957 | NPC46895 |
Remote Similarity | 0.6955 | NPC162860 |
Remote Similarity | 0.6954 | NPC206819 |
Remote Similarity | 0.6954 | NPC474492 |
Remote Similarity | 0.6954 | NPC318065 |
Remote Similarity | 0.6954 | NPC56765 |
Remote Similarity | 0.695 | NPC478183 |
Remote Similarity | 0.6947 | NPC190296 |
Remote Similarity | 0.6941 | NPC243850 |
Remote Similarity | 0.6941 | NPC54420 |
Remote Similarity | 0.6937 | NPC118940 |
Remote Similarity | 0.6933 | NPC473310 |
Remote Similarity | 0.6931 | NPC469779 |
Remote Similarity | 0.6931 | NPC469767 |
Remote Similarity | 0.6931 | NPC469783 |
Remote Similarity | 0.6931 | NPC469761 |
Remote Similarity | 0.6931 | NPC469780 |
Remote Similarity | 0.6931 | NPC469768 |
Remote Similarity | 0.6931 | NPC469784 |
TTD   | DNCL003335; DNAP001401 |
DrugBank   | DB09290 |
ChEMBL   | CHEMBL1643895 |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | D08466 |
PubChem CID   | 108000 |
ChEBI   | 135156 |
CAS Number   | 132036-88-5 |
Molecular Weight   | 279.14 |
ALogP   | -0.1398 |
MLogP   | 2.89 |
XLogP   | 2.584 |
HDA   | 4 |
HBD   | 1 |
Rotatable Bonds   | 3 |
TPSA   | 50.68 |
RO5 Violation   | 0 |