Drug ID:   | NPD4222 |
Drug Name:   | Icosapent |
Molecular Formula:   | C20H30O2 |
Canonical SMILES:   | CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)O |
Standard InCHI:   | InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15- |
Standard InCHIKey:   | JAZBEHYOTPTENJ-JLNKQSITSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | 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 | 1.0 | NPC117572 |
High Similarity | 0.9545 | NPC91495 |
High Similarity | 0.9333 | NPC149821 |
High Similarity | 0.9333 | NPC5413 |
High Similarity | 0.913 | NPC59051 |
High Similarity | 0.9111 | NPC207292 |
High Similarity | 0.907 | NPC270796 |
High Similarity | 0.8936 | NPC48162 |
High Similarity | 0.8889 | NPC42304 |
High Similarity | 0.875 | NPC92114 |
High Similarity | 0.8571 | NPC36061 |
High Similarity | 0.8571 | NPC1813 |
High Similarity | 0.8571 | NPC321062 |
High Similarity | 0.8571 | NPC70387 |
High Similarity | 0.8571 | NPC294548 |
High Similarity | 0.8571 | NPC139029 |
High Similarity | 0.8542 | NPC284212 |
High Similarity | 0.8542 | NPC28205 |
Intermediate Similarity | 0.84 | NPC25417 |
Intermediate Similarity | 0.84 | NPC6095 |
Intermediate Similarity | 0.84 | NPC88966 |
Intermediate Similarity | 0.84 | NPC87564 |
Intermediate Similarity | 0.84 | NPC85813 |
Intermediate Similarity | 0.84 | NPC281972 |
Intermediate Similarity | 0.84 | NPC424 |
Intermediate Similarity | 0.84 | NPC32467 |
Intermediate Similarity | 0.84 | NPC322461 |
Intermediate Similarity | 0.84 | NPC154245 |
Intermediate Similarity | 0.84 | NPC290563 |
Intermediate Similarity | 0.84 | NPC261831 |
Intermediate Similarity | 0.8367 | NPC281245 |
Intermediate Similarity | 0.8367 | NPC303765 |
Intermediate Similarity | 0.8367 | NPC129458 |
Intermediate Similarity | 0.8235 | NPC473863 |
Intermediate Similarity | 0.8235 | NPC274290 |
Intermediate Similarity | 0.82 | NPC10081 |
Intermediate Similarity | 0.82 | NPC225066 |
Intermediate Similarity | 0.8077 | NPC327388 |
Intermediate Similarity | 0.8077 | NPC187777 |
Intermediate Similarity | 0.8077 | NPC325977 |
Intermediate Similarity | 0.8077 | NPC18951 |
Intermediate Similarity | 0.8077 | NPC477201 |
Intermediate Similarity | 0.8077 | NPC179764 |
Intermediate Similarity | 0.7959 | NPC224227 |
Intermediate Similarity | 0.7925 | NPC323597 |
Intermediate Similarity | 0.7925 | NPC323436 |
Intermediate Similarity | 0.7925 | NPC225929 |
Intermediate Similarity | 0.7925 | NPC211752 |
Intermediate Similarity | 0.7925 | NPC323498 |
Intermediate Similarity | 0.7885 | NPC45626 |
Intermediate Similarity | 0.7885 | NPC54766 |
Intermediate Similarity | 0.78 | NPC178586 |
Intermediate Similarity | 0.78 | NPC262968 |
Intermediate Similarity | 0.7778 | NPC329819 |
Intermediate Similarity | 0.7692 | NPC137538 |
Intermediate Similarity | 0.7647 | NPC477779 |
Intermediate Similarity | 0.7636 | NPC329249 |
Intermediate Similarity | 0.7636 | NPC329550 |
Intermediate Similarity | 0.7636 | NPC106851 |
Intermediate Similarity | 0.7636 | NPC274927 |
Intermediate Similarity | 0.7636 | NPC322002 |
Intermediate Similarity | 0.7551 | NPC180534 |
Intermediate Similarity | 0.7547 | NPC52264 |
Intermediate Similarity | 0.7547 | NPC67367 |
Intermediate Similarity | 0.75 | NPC122521 |
Intermediate Similarity | 0.75 | NPC328311 |
Intermediate Similarity | 0.75 | NPC139545 |
Intermediate Similarity | 0.75 | NPC243532 |
Intermediate Similarity | 0.75 | NPC309606 |
Intermediate Similarity | 0.75 | NPC174447 |
Intermediate Similarity | 0.75 | NPC327112 |
Intermediate Similarity | 0.75 | NPC81896 |
Intermediate Similarity | 0.75 | NPC321919 |
Intermediate Similarity | 0.75 | NPC251042 |
Intermediate Similarity | 0.75 | NPC235242 |
Intermediate Similarity | 0.75 | NPC39633 |
Intermediate Similarity | 0.7455 | NPC267817 |
Intermediate Similarity | 0.7451 | NPC477777 |
Intermediate Similarity | 0.74 | NPC163345 |
Intermediate Similarity | 0.7368 | NPC328776 |
Intermediate Similarity | 0.7368 | NPC201939 |
Intermediate Similarity | 0.7368 | NPC321838 |
Intermediate Similarity | 0.7368 | NPC320305 |
Intermediate Similarity | 0.7368 | NPC40082 |
Intermediate Similarity | 0.7308 | NPC18357 |
Intermediate Similarity | 0.7241 | NPC322457 |
Intermediate Similarity | 0.7222 | NPC223677 |
Intermediate Similarity | 0.7222 | NPC477984 |
Intermediate Similarity | 0.7222 | NPC474672 |
Intermediate Similarity | 0.7222 | NPC200845 |
Intermediate Similarity | 0.7222 | NPC228473 |
Intermediate Similarity | 0.7222 | NPC10316 |
Intermediate Similarity | 0.7222 | NPC128061 |
Intermediate Similarity | 0.7222 | NPC28779 |
Intermediate Similarity | 0.717 | NPC71761 |
Intermediate Similarity | 0.7143 | NPC34416 |
Intermediate Similarity | 0.7119 | NPC328089 |
Intermediate Similarity | 0.7119 | NPC470320 |
Intermediate Similarity | 0.7119 | NPC68343 |
Intermediate Similarity | 0.7115 | NPC470410 |
Intermediate Similarity | 0.7115 | NPC470412 |
Intermediate Similarity | 0.7111 | NPC34873 |
Intermediate Similarity | 0.7111 | NPC40434 |
Intermediate Similarity | 0.7111 | NPC155880 |
Intermediate Similarity | 0.7111 | NPC92863 |
Intermediate Similarity | 0.7069 | NPC113293 |
Intermediate Similarity | 0.7069 | NPC174560 |
Intermediate Similarity | 0.7069 | NPC125312 |
Intermediate Similarity | 0.7059 | NPC207815 |
Intermediate Similarity | 0.7037 | NPC474127 |
Intermediate Similarity | 0.7037 | NPC87394 |
Intermediate Similarity | 0.7018 | NPC322186 |
Intermediate Similarity | 0.7018 | NPC318306 |
Intermediate Similarity | 0.7 | NPC255863 |
Intermediate Similarity | 0.7 | NPC326268 |
Intermediate Similarity | 0.7 | NPC478098 |
Intermediate Similarity | 0.7 | NPC478099 |
Intermediate Similarity | 0.7 | NPC308331 |
Intermediate Similarity | 0.7 | NPC318420 |
Intermediate Similarity | 0.7 | NPC136164 |
Intermediate Similarity | 0.7 | NPC476657 |
Intermediate Similarity | 0.7 | NPC476655 |
Intermediate Similarity | 0.7 | NPC317881 |
Intermediate Similarity | 0.7 | NPC245947 |
Intermediate Similarity | 0.7 | NPC476654 |
Intermediate Similarity | 0.7 | NPC320642 |
Intermediate Similarity | 0.7 | NPC323045 |
Remote Similarity | 0.6981 | NPC216407 |
Remote Similarity | 0.6949 | NPC68110 |
Remote Similarity | 0.6939 | NPC6963 |
Remote Similarity | 0.6939 | NPC304079 |
Remote Similarity | 0.6923 | NPC225974 |
Remote Similarity | 0.6885 | NPC478101 |
Remote Similarity | 0.6885 | NPC476659 |
Remote Similarity | 0.6885 | NPC476656 |
Remote Similarity | 0.6863 | NPC216130 |
Remote Similarity | 0.6852 | NPC284224 |
Remote Similarity | 0.6852 | NPC217188 |
Remote Similarity | 0.6842 | NPC325734 |
Remote Similarity | 0.6842 | NPC478096 |
Remote Similarity | 0.6833 | NPC226592 |
Remote Similarity | 0.6809 | NPC123357 |
Remote Similarity | 0.6792 | NPC15129 |
Remote Similarity | 0.6792 | NPC470411 |
Remote Similarity | 0.6792 | NPC477458 |
Remote Similarity | 0.6792 | NPC43053 |
Remote Similarity | 0.6786 | NPC472808 |
Remote Similarity | 0.6786 | NPC324224 |
Remote Similarity | 0.678 | NPC477829 |
Remote Similarity | 0.6774 | NPC478100 |
Remote Similarity | 0.6774 | NPC99619 |
Remote Similarity | 0.6774 | NPC478097 |
Remote Similarity | 0.6774 | NPC127091 |
Remote Similarity | 0.6774 | NPC271921 |
Remote Similarity | 0.6774 | NPC22101 |
Remote Similarity | 0.6774 | NPC330426 |
Remote Similarity | 0.6774 | NPC104537 |
Remote Similarity | 0.6774 | NPC49863 |
Remote Similarity | 0.6774 | NPC148192 |
Remote Similarity | 0.6774 | NPC26500 |
Remote Similarity | 0.6739 | NPC180840 |
Remote Similarity | 0.6731 | NPC135698 |
Remote Similarity | 0.6731 | NPC267110 |
Remote Similarity | 0.6727 | NPC300121 |
Remote Similarity | 0.6724 | NPC478095 |
Remote Similarity | 0.6721 | NPC323477 |
Remote Similarity | 0.6667 | NPC283502 |
Remote Similarity | 0.6667 | NPC170167 |
Remote Similarity | 0.6667 | NPC472445 |
Remote Similarity | 0.6667 | NPC324981 |
Remote Similarity | 0.6667 | NPC161366 |
Remote Similarity | 0.6667 | NPC477776 |
Remote Similarity | 0.6667 | NPC151919 |
Remote Similarity | 0.6667 | NPC473559 |
Remote Similarity | 0.6667 | NPC273508 |
Remote Similarity | 0.6667 | NPC48218 |
Remote Similarity | 0.6667 | NPC221250 |
Remote Similarity | 0.6667 | NPC87137 |
Remote Similarity | 0.6667 | NPC476614 |
Remote Similarity | 0.6667 | NPC209327 |
Remote Similarity | 0.6667 | NPC141481 |
Remote Similarity | 0.6613 | NPC142423 |
Remote Similarity | 0.6613 | NPC308294 |
Remote Similarity | 0.6613 | NPC328653 |
Remote Similarity | 0.661 | NPC143857 |
Remote Similarity | 0.661 | NPC229252 |
Remote Similarity | 0.6604 | NPC27264 |
Remote Similarity | 0.6562 | NPC317583 |
Remote Similarity | 0.6562 | NPC143396 |
Remote Similarity | 0.6562 | NPC236208 |
Remote Similarity | 0.6557 | NPC476658 |
Remote Similarity | 0.6557 | NPC234767 |
Remote Similarity | 0.6552 | NPC469373 |
Remote Similarity | 0.6552 | NPC254095 |
Remote Similarity | 0.6552 | NPC471619 |
Remote Similarity | 0.6531 | NPC187922 |
Remote Similarity | 0.6522 | NPC158179 |
Remote Similarity | 0.6522 | NPC185839 |
Remote Similarity | 0.6508 | NPC475443 |
Remote Similarity | 0.6508 | NPC25298 |
TTD   | DNC013628; DAP000969 |
DrugBank   | DB00159 |
ChEMBL   | CHEMBL460026 |
IUPHAR/BPS   | |
PharmaGKB   | PA164746077 |
KEGG Drug   | D08061 |
PubChem CID   | 446284 |
ChEBI   | 28364 |
CAS Number   | 10417-94-4 |
Molecular Weight   | 302.22 |
ALogP   | 2.1145 |
MLogP   | 3.44 |
XLogP   | 8.022 |
HDA   | 2 |
HBD   | 1 |
Rotatable Bonds   | 15 |
TPSA   | 37.3 |
RO5 Violation   | 2 |