Drug ID:   | NPD38 |
Drug Name:   | Rosuvastatin Calcium |
Molecular Formula:   | 2C22H28FN3O6S.Ca |
Canonical SMILES:   | O[C@@H](C[C@H](CC(=O)[O-])O)/C=C/c1c(nc(nc1c1ccc(cc1)F)N(S(=O)(=O)C)C)C(C)C.O[C@@H](C[C@H](CC(=O)[O-])O)/C=C/c1c(nc(nc1c1ccc(cc1)F)N(S(=O)(=O)C)C)C(C)C.[Ca+2] |
Standard InCHI:   | InChI=1S/2C22H28FN3O6S.Ca/c2*1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h2*5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/q;;+2/p-2/b2*10-9+;/t2*16-,17-;/m11./s1 |
Standard InCHIKey:   | LALFOYNTGMUKGG-BGRFNVSISA-L |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | ChEMBL |
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 | 0.7214 | NPC102008 |
Remote Similarity | 0.6927 | NPC476688 |
Remote Similarity | 0.6927 | NPC105758 |
Remote Similarity | 0.6927 | NPC476686 |
Remote Similarity | 0.6878 | NPC224632 |
Remote Similarity | 0.6823 | NPC278874 |
Remote Similarity | 0.6788 | NPC164664 |
Remote Similarity | 0.6784 | NPC285923 |
Remote Similarity | 0.6718 | NPC208060 |
Remote Similarity | 0.67 | NPC470003 |
Remote Similarity | 0.6683 | NPC144114 |
Remote Similarity | 0.6683 | NPC477891 |
Remote Similarity | 0.6601 | NPC472323 |
Remote Similarity | 0.6569 | NPC175474 |
Remote Similarity | 0.654 | NPC54537 |
Remote Similarity | 0.652 | NPC254762 |
Remote Similarity | 0.6488 | NPC230805 |
Remote Similarity | 0.6468 | NPC15840 |
Remote Similarity | 0.6425 | NPC129909 |
Remote Similarity | 0.6415 | NPC49196 |
Remote Similarity | 0.6415 | NPC79129 |
Remote Similarity | 0.6415 | NPC249150 |
Remote Similarity | 0.6415 | NPC313985 |
Remote Similarity | 0.6415 | NPC81654 |
Remote Similarity | 0.6415 | NPC195461 |
Remote Similarity | 0.6408 | NPC472289 |
Remote Similarity | 0.6402 | NPC476115 |
Remote Similarity | 0.6398 | NPC50503 |
Remote Similarity | 0.6372 | NPC314648 |
Remote Similarity | 0.6368 | NPC14325 |
Remote Similarity | 0.6368 | NPC326575 |
Remote Similarity | 0.6368 | NPC28848 |
Remote Similarity | 0.6368 | NPC241024 |
Remote Similarity | 0.6368 | NPC192674 |
Remote Similarity | 0.6355 | NPC113626 |
Remote Similarity | 0.6332 | NPC116622 |
Remote Similarity | 0.6329 | NPC61435 |
Remote Similarity | 0.6321 | NPC52557 |
Remote Similarity | 0.6316 | NPC55493 |
Remote Similarity | 0.6313 | NPC474905 |
Remote Similarity | 0.6301 | NPC314834 |
Remote Similarity | 0.6279 | NPC328596 |
Remote Similarity | 0.6279 | NPC328318 |
Remote Similarity | 0.6267 | NPC314855 |
Remote Similarity | 0.6267 | NPC315638 |
Remote Similarity | 0.6267 | NPC313345 |
Remote Similarity | 0.6267 | NPC18661 |
Remote Similarity | 0.6267 | NPC313796 |
Remote Similarity | 0.6262 | NPC312870 |
Remote Similarity | 0.6262 | NPC199851 |
Remote Similarity | 0.6262 | NPC294909 |
Remote Similarity | 0.6262 | NPC476341 |
Remote Similarity | 0.6262 | NPC254240 |
Remote Similarity | 0.6262 | NPC128265 |
Remote Similarity | 0.6262 | NPC79062 |
Remote Similarity | 0.6262 | NPC472107 |
Remote Similarity | 0.6239 | NPC315545 |
Remote Similarity | 0.6239 | NPC314297 |
Remote Similarity | 0.6239 | NPC243850 |
Remote Similarity | 0.6238 | NPC472122 |
Remote Similarity | 0.6238 | NPC24594 |
Remote Similarity | 0.6233 | NPC62995 |
Remote Similarity | 0.6233 | NPC476114 |
Remote Similarity | 0.6232 | NPC90415 |
Remote Similarity | 0.6232 | NPC311858 |
Remote Similarity | 0.6224 | NPC322644 |
Remote Similarity | 0.6222 | NPC48317 |
Remote Similarity | 0.6219 | NPC191310 |
Remote Similarity | 0.6216 | NPC317752 |
Remote Similarity | 0.6214 | NPC320394 |
Remote Similarity | 0.6214 | NPC207851 |
Remote Similarity | 0.619 | NPC472097 |
Remote Similarity | 0.6188 | NPC469938 |
Remote Similarity | 0.6184 | NPC64216 |
Remote Similarity | 0.6182 | NPC477548 |
Remote Similarity | 0.6179 | NPC85066 |
Remote Similarity | 0.6179 | NPC181502 |
Remote Similarity | 0.6178 | NPC82070 |
Remote Similarity | 0.6171 | NPC318299 |
Remote Similarity | 0.6167 | NPC473317 |
Remote Similarity | 0.6165 | NPC472104 |
Remote Similarity | 0.6158 | NPC203754 |
Remote Similarity | 0.6158 | NPC84347 |
Remote Similarity | 0.6158 | NPC150048 |
Remote Similarity | 0.6154 | NPC478077 |
Remote Similarity | 0.6154 | NPC234999 |
Remote Similarity | 0.615 | NPC52254 |
Remote Similarity | 0.6146 | NPC187827 |
Remote Similarity | 0.6146 | NPC472105 |
Remote Similarity | 0.6143 | NPC54744 |
Remote Similarity | 0.614 | NPC280714 |
Remote Similarity | 0.6138 | NPC314186 |
Remote Similarity | 0.6135 | NPC472119 |
Remote Similarity | 0.6129 | NPC476874 |
Remote Similarity | 0.6127 | NPC234987 |
Remote Similarity | 0.612 | NPC256893 |
Remote Similarity | 0.6119 | NPC317373 |
Remote Similarity | 0.6119 | NPC238457 |
Remote Similarity | 0.6111 | NPC214428 |
Remote Similarity | 0.6108 | NPC189812 |
Remote Similarity | 0.6108 | NPC329688 |
Remote Similarity | 0.6103 | NPC470507 |
Remote Similarity | 0.6101 | NPC98715 |
Remote Similarity | 0.6099 | NPC471603 |
Remote Similarity | 0.6098 | NPC219336 |
Remote Similarity | 0.6098 | NPC213468 |
Remote Similarity | 0.6095 | NPC102338 |
Remote Similarity | 0.6095 | NPC183805 |
Remote Similarity | 0.6095 | NPC196251 |
Remote Similarity | 0.6095 | NPC111602 |
Remote Similarity | 0.6095 | NPC63199 |
Remote Similarity | 0.6093 | NPC149708 |
Remote Similarity | 0.6091 | NPC46225 |
Remote Similarity | 0.6091 | NPC225821 |
Remote Similarity | 0.6089 | NPC6982 |
Remote Similarity | 0.6089 | NPC158129 |
Remote Similarity | 0.6087 | NPC139291 |
Remote Similarity | 0.6087 | NPC472108 |
Remote Similarity | 0.6087 | NPC125597 |
Remote Similarity | 0.6087 | NPC472109 |
Remote Similarity | 0.6087 | NPC472110 |
Remote Similarity | 0.6087 | NPC243058 |
Remote Similarity | 0.6087 | NPC143533 |
Remote Similarity | 0.6079 | NPC250178 |
Remote Similarity | 0.6078 | NPC33949 |
Remote Similarity | 0.6077 | NPC194040 |
Remote Similarity | 0.6075 | NPC245916 |
Remote Similarity | 0.6073 | NPC327592 |
Remote Similarity | 0.6067 | NPC295452 |
Remote Similarity | 0.6067 | NPC171393 |
Remote Similarity | 0.6066 | NPC206967 |
Remote Similarity | 0.6065 | NPC160127 |
Remote Similarity | 0.6065 | NPC50997 |
Remote Similarity | 0.6063 | NPC258062 |
Remote Similarity | 0.6063 | NPC127677 |
Remote Similarity | 0.6059 | NPC34508 |
Remote Similarity | 0.6058 | NPC203635 |
Remote Similarity | 0.6058 | NPC258480 |
Remote Similarity | 0.6054 | NPC320968 |
Remote Similarity | 0.6049 | NPC217372 |
Remote Similarity | 0.6049 | NPC15573 |
Remote Similarity | 0.6049 | NPC183662 |
Remote Similarity | 0.6045 | NPC277350 |
Remote Similarity | 0.6044 | NPC313640 |
Remote Similarity | 0.6043 | NPC475271 |
Remote Similarity | 0.6042 | NPC161292 |
Remote Similarity | 0.6039 | NPC71037 |
Remote Similarity | 0.6038 | NPC117244 |
Remote Similarity | 0.6038 | NPC473763 |
Remote Similarity | 0.6035 | NPC281049 |
Remote Similarity | 0.6034 | NPC244536 |
Remote Similarity | 0.6029 | NPC303225 |
Remote Similarity | 0.6028 | NPC474121 |
Remote Similarity | 0.6028 | NPC19692 |
Remote Similarity | 0.6028 | NPC57994 |
Remote Similarity | 0.6028 | NPC220151 |
Remote Similarity | 0.6028 | NPC289299 |
Remote Similarity | 0.6027 | NPC475778 |
Remote Similarity | 0.6027 | NPC317572 |
Remote Similarity | 0.6019 | NPC270009 |
Remote Similarity | 0.6019 | NPC255909 |
Remote Similarity | 0.6019 | NPC472443 |
Remote Similarity | 0.6018 | NPC177996 |
Remote Similarity | 0.6018 | NPC193238 |
Remote Similarity | 0.6018 | NPC147983 |
Remote Similarity | 0.601 | NPC159125 |
Remote Similarity | 0.6009 | NPC300183 |
Remote Similarity | 0.6009 | NPC469308 |
Remote Similarity | 0.6 | NPC474192 |
Remote Similarity | 0.6 | NPC316181 |
Remote Similarity | 0.6 | NPC151781 |
Remote Similarity | 0.6 | NPC229348 |
Remote Similarity | 0.6 | NPC74562 |
Remote Similarity | 0.6 | NPC89987 |
Remote Similarity | 0.6 | NPC473376 |
Remote Similarity | 0.6 | NPC475720 |
Remote Similarity | 0.6 | NPC235684 |
Remote Similarity | 0.6 | NPC66210 |
Remote Similarity | 0.5991 | NPC329858 |
Remote Similarity | 0.5991 | NPC314333 |
Remote Similarity | 0.599 | NPC469896 |
Remote Similarity | 0.5989 | NPC278451 |
Remote Similarity | 0.5982 | NPC162730 |
Remote Similarity | 0.5982 | NPC474116 |
Remote Similarity | 0.5981 | NPC472295 |
Remote Similarity | 0.5981 | NPC472210 |
Remote Similarity | 0.5981 | NPC269886 |
Remote Similarity | 0.5981 | NPC45850 |
Remote Similarity | 0.5981 | NPC247735 |
Remote Similarity | 0.5981 | NPC81802 |
Remote Similarity | 0.598 | NPC477976 |
Remote Similarity | 0.5979 | NPC314440 |
Remote Similarity | 0.5979 | NPC118135 |
Remote Similarity | 0.5975 | NPC473105 |
Remote Similarity | 0.5971 | NPC293472 |
Remote Similarity | 0.5971 | NPC157583 |
Remote Similarity | 0.5965 | NPC314270 |
Remote Similarity | 0.5964 | NPC469743 |
Remote Similarity | 0.5964 | NPC271862 |
Remote Similarity | 0.5957 | NPC2395 |
Molecular Weight   | 480.16 |
ALogP   | -1.4037 |
MLogP   | 2.67 |
XLogP   | 2.211 |
HDA   | 9 |
HBD   | 2 |
Rotatable Bonds   | 18 |
TPSA   | 152.13 |
RO5 Violation   | 0 |