Drug ID:   | NPD73 |
Drug Name:   | Calcium Gluceptate |
Molecular Formula:   | 2C7H14O8.Ca |
Canonical SMILES:   | OC[C@H]([C@H]([C@@H]([C@H](C(C(=O)[O-])O)O)O)O)O.OC[C@H]([C@H]([C@@H]([C@H](C(C(=O)[O-])O)O)O)O)O.[Ca+2] |
Standard InCHI:   | InChI=1S/2C7H14O8.Ca/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6?;/m11./s1 |
Standard InCHIKey:   | FATUQANACHZLRT-KMRXSBRUSA-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 |
---|---|---|
High Similarity | 0.9423 | NPC196612 |
High Similarity | 0.9231 | NPC277878 |
Intermediate Similarity | 0.8448 | NPC323945 |
Intermediate Similarity | 0.8421 | NPC293692 |
Intermediate Similarity | 0.8421 | NPC220922 |
Intermediate Similarity | 0.8305 | NPC320296 |
Intermediate Similarity | 0.8113 | NPC247546 |
Intermediate Similarity | 0.8113 | NPC172086 |
Intermediate Similarity | 0.7742 | NPC258690 |
Intermediate Similarity | 0.7742 | NPC317651 |
Intermediate Similarity | 0.7586 | NPC6883 |
Intermediate Similarity | 0.7547 | NPC242655 |
Intermediate Similarity | 0.7547 | NPC38891 |
Intermediate Similarity | 0.7538 | NPC32148 |
Intermediate Similarity | 0.7538 | NPC57788 |
Intermediate Similarity | 0.7538 | NPC53879 |
Intermediate Similarity | 0.7414 | NPC323401 |
Intermediate Similarity | 0.7414 | NPC19676 |
Intermediate Similarity | 0.7333 | NPC3547 |
Intermediate Similarity | 0.7308 | NPC35661 |
Intermediate Similarity | 0.7258 | NPC17935 |
Intermediate Similarity | 0.7222 | NPC270088 |
Intermediate Similarity | 0.717 | NPC259982 |
Intermediate Similarity | 0.717 | NPC313565 |
Intermediate Similarity | 0.717 | NPC228782 |
Intermediate Similarity | 0.7143 | NPC200618 |
Intermediate Similarity | 0.7143 | NPC131770 |
Intermediate Similarity | 0.7018 | NPC46254 |
Remote Similarity | 0.6981 | NPC19044 |
Remote Similarity | 0.6981 | NPC24751 |
Remote Similarity | 0.6981 | NPC100742 |
Remote Similarity | 0.6981 | NPC121018 |
Remote Similarity | 0.6981 | NPC192402 |
Remote Similarity | 0.6981 | NPC97444 |
Remote Similarity | 0.6901 | NPC125164 |
Remote Similarity | 0.6897 | NPC90904 |
Remote Similarity | 0.678 | NPC100096 |
Remote Similarity | 0.6724 | NPC328954 |
Remote Similarity | 0.6724 | NPC293378 |
Remote Similarity | 0.6721 | NPC23155 |
Remote Similarity | 0.6721 | NPC320588 |
Remote Similarity | 0.6721 | NPC469937 |
Remote Similarity | 0.6721 | NPC53463 |
Remote Similarity | 0.6667 | NPC325773 |
Remote Similarity | 0.6622 | NPC474003 |
Remote Similarity | 0.6618 | NPC241949 |
Remote Similarity | 0.6557 | NPC65985 |
Remote Similarity | 0.6522 | NPC469925 |
Remote Similarity | 0.6522 | NPC206601 |
Remote Similarity | 0.6508 | NPC198377 |
Remote Similarity | 0.6481 | NPC320331 |
Remote Similarity | 0.6418 | NPC268243 |
Remote Similarity | 0.6406 | NPC61567 |
Remote Similarity | 0.6379 | NPC328497 |
Remote Similarity | 0.6379 | NPC324004 |
Remote Similarity | 0.6349 | NPC68743 |
Remote Similarity | 0.6349 | NPC60830 |
Remote Similarity | 0.6346 | NPC134782 |
Remote Similarity | 0.6338 | NPC285003 |
Remote Similarity | 0.6338 | NPC28526 |
Remote Similarity | 0.6338 | NPC241265 |
Remote Similarity | 0.6308 | NPC179624 |
Remote Similarity | 0.6271 | NPC106872 |
Remote Similarity | 0.6269 | NPC469923 |
Remote Similarity | 0.625 | NPC289686 |
Remote Similarity | 0.625 | NPC321873 |
Remote Similarity | 0.6212 | NPC470363 |
Remote Similarity | 0.6212 | NPC475821 |
Remote Similarity | 0.6197 | NPC50228 |
Remote Similarity | 0.6197 | NPC97736 |
Remote Similarity | 0.619 | NPC65359 |
Remote Similarity | 0.6184 | NPC47844 |
Remote Similarity | 0.6184 | NPC141195 |
Remote Similarity | 0.6167 | NPC304162 |
Remote Similarity | 0.6164 | NPC185419 |
Remote Similarity | 0.6164 | NPC96322 |
Remote Similarity | 0.6164 | NPC184550 |
Remote Similarity | 0.6154 | NPC325034 |
Remote Similarity | 0.6154 | NPC293908 |
Remote Similarity | 0.6154 | NPC66052 |
Remote Similarity | 0.6154 | NPC192065 |
Remote Similarity | 0.6154 | NPC86412 |
Remote Similarity | 0.6154 | NPC317203 |
Remote Similarity | 0.614 | NPC319680 |
Remote Similarity | 0.614 | NPC76051 |
Remote Similarity | 0.6133 | NPC228411 |
Remote Similarity | 0.6119 | NPC469921 |
Remote Similarity | 0.6111 | NPC268826 |
Remote Similarity | 0.6111 | NPC211428 |
Remote Similarity | 0.6104 | NPC475616 |
Remote Similarity | 0.6104 | NPC470014 |
Remote Similarity | 0.6081 | NPC291228 |
Remote Similarity | 0.6081 | NPC475232 |
Remote Similarity | 0.6081 | NPC163812 |
Remote Similarity | 0.6081 | NPC474100 |
Remote Similarity | 0.6081 | NPC51249 |
Remote Similarity | 0.6081 | NPC206823 |
Remote Similarity | 0.6081 | NPC473775 |
Remote Similarity | 0.6081 | NPC326024 |
Remote Similarity | 0.6081 | NPC475260 |
Remote Similarity | 0.6081 | NPC308096 |
Remote Similarity | 0.6081 | NPC473699 |
Remote Similarity | 0.6061 | NPC320032 |
Remote Similarity | 0.6056 | NPC286842 |
Remote Similarity | 0.6038 | NPC5505 |
Remote Similarity | 0.6038 | NPC159089 |
Remote Similarity | 0.6038 | NPC155263 |
Remote Similarity | 0.6 | NPC317212 |
Remote Similarity | 0.6 | NPC76881 |
Remote Similarity | 0.6 | NPC12040 |
Remote Similarity | 0.6 | NPC118968 |
Remote Similarity | 0.6 | NPC214610 |
Remote Similarity | 0.6 | NPC476330 |
Remote Similarity | 0.6 | NPC183424 |
Remote Similarity | 0.6 | NPC294085 |
Remote Similarity | 0.5976 | NPC51267 |
Remote Similarity | 0.5974 | NPC214030 |
Remote Similarity | 0.5974 | NPC83108 |
Remote Similarity | 0.5972 | NPC82315 |
Remote Similarity | 0.5972 | NPC319007 |
Remote Similarity | 0.5968 | NPC287811 |
Remote Similarity | 0.5965 | NPC176500 |
Remote Similarity | 0.5942 | NPC474552 |
Remote Similarity | 0.5932 | NPC30195 |
Remote Similarity | 0.5932 | NPC12438 |
Remote Similarity | 0.593 | NPC469627 |
Remote Similarity | 0.5926 | NPC109026 |
Remote Similarity | 0.5921 | NPC179922 |
Remote Similarity | 0.5921 | NPC217725 |
Remote Similarity | 0.5902 | NPC26253 |
Remote Similarity | 0.5875 | NPC475667 |
Remote Similarity | 0.5875 | NPC475270 |
Remote Similarity | 0.5875 | NPC297768 |
Remote Similarity | 0.5875 | NPC238056 |
Remote Similarity | 0.5875 | NPC186992 |
Remote Similarity | 0.5875 | NPC476087 |
Remote Similarity | 0.5875 | NPC475327 |
Remote Similarity | 0.5875 | NPC173328 |
Remote Similarity | 0.5875 | NPC477347 |
Remote Similarity | 0.5875 | NPC269318 |
Remote Similarity | 0.5867 | NPC169085 |
Remote Similarity | 0.5867 | NPC225748 |
Remote Similarity | 0.5867 | NPC9763 |
Remote Similarity | 0.5867 | NPC39266 |
Remote Similarity | 0.5867 | NPC325627 |
Remote Similarity | 0.5857 | NPC314103 |
Remote Similarity | 0.5854 | NPC115995 |
Remote Similarity | 0.5854 | NPC316819 |
Remote Similarity | 0.5849 | NPC168052 |
Remote Similarity | 0.5849 | NPC191084 |
Remote Similarity | 0.5849 | NPC250870 |
Remote Similarity | 0.5844 | NPC474020 |
Remote Similarity | 0.5844 | NPC477350 |
Remote Similarity | 0.5844 | NPC49392 |
Remote Similarity | 0.5844 | NPC190400 |
Remote Similarity | 0.5843 | NPC39859 |
Remote Similarity | 0.5843 | NPC470883 |
Remote Similarity | 0.5843 | NPC76862 |
Remote Similarity | 0.5843 | NPC158416 |
Remote Similarity | 0.5843 | NPC476009 |
Remote Similarity | 0.5833 | NPC326957 |
Remote Similarity | 0.5833 | NPC314364 |
Remote Similarity | 0.5821 | NPC322855 |
Remote Similarity | 0.5818 | NPC128713 |
Remote Similarity | 0.5811 | NPC42526 |
Remote Similarity | 0.5806 | NPC55678 |
Remote Similarity | 0.5797 | NPC10659 |
Remote Similarity | 0.5778 | NPC328180 |
Remote Similarity | 0.5778 | NPC278028 |
Remote Similarity | 0.5769 | NPC476783 |
Remote Similarity | 0.5769 | NPC216883 |
Remote Similarity | 0.5769 | NPC476781 |
Remote Similarity | 0.5769 | NPC328710 |
Remote Similarity | 0.5769 | NPC18224 |
Remote Similarity | 0.5769 | NPC476782 |
Remote Similarity | 0.5765 | NPC201046 |
Remote Similarity | 0.5763 | NPC469781 |
Remote Similarity | 0.5763 | NPC273545 |
Remote Similarity | 0.5753 | NPC250619 |
Remote Similarity | 0.5732 | NPC477332 |
Remote Similarity | 0.5732 | NPC157328 |
Remote Similarity | 0.5732 | NPC472352 |
Remote Similarity | 0.5732 | NPC60849 |
Remote Similarity | 0.573 | NPC322188 |
Remote Similarity | 0.573 | NPC470191 |
Remote Similarity | 0.5714 | NPC113928 |
Remote Similarity | 0.5714 | NPC301696 |
Remote Similarity | 0.5714 | NPC201844 |
Remote Similarity | 0.5714 | NPC88898 |
Remote Similarity | 0.5714 | NPC473948 |
Remote Similarity | 0.5714 | NPC279026 |
Remote Similarity | 0.5714 | NPC222792 |
Remote Similarity | 0.5714 | NPC274695 |
Remote Similarity | 0.5714 | NPC261080 |
Remote Similarity | 0.5714 | NPC476717 |
Remote Similarity | 0.5714 | NPC301585 |
Remote Similarity | 0.5714 | NPC14227 |
Remote Similarity | 0.5714 | NPC154186 |
Remote Similarity | 0.5714 | NPC235788 |
Remote Similarity | 0.5714 | NPC316217 |
TTD   | |
DrugBank   | DB00326 |
ChEMBL   | CHEMBL1237066 |
IUPHAR/BPS   | |
PharmaGKB   | PA164746233 |
KEGG Drug   | D00934 |
PubChem CID   | |
ChEBI   | 3314 |
CAS Number   | 29039-00-7 |
Molecular Weight   | 225.06 |
ALogP   | -4.0265 |
MLogP   | 1.35 |
XLogP   | -4.892 |
HDA   | 8 |
HBD   | 6 |
Rotatable Bonds   | 13 |
TPSA   | 161.51 |
RO5 Violation   | 1 |