Drug ID:   | NPD9676 |
Drug Name:   | Imagabalin |
Molecular Formula:   | C9H19NO2 |
Canonical SMILES:   | CCC[C@H](C[C@@H](CC(=O)O)N)C |
Standard InCHI:   | InChI=1S/C9H19NO2/c1-3-4-7(2)5-8(10)6-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t7-,8+/m1/s1 |
Standard InCHIKey:   | JXEHXYFSIOYTAH-SFYZADRCSA-N |
Max Developmental Stage:   | Phase 3 |
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 | 0.8333 | NPC319279 |
Intermediate Similarity | 0.807 | NPC50457 |
Intermediate Similarity | 0.7656 | NPC302188 |
Intermediate Similarity | 0.7288 | NPC174246 |
Intermediate Similarity | 0.7288 | NPC43204 |
Intermediate Similarity | 0.7288 | NPC245027 |
Intermediate Similarity | 0.7288 | NPC84636 |
Intermediate Similarity | 0.7288 | NPC62045 |
Intermediate Similarity | 0.7288 | NPC162620 |
Intermediate Similarity | 0.7288 | NPC226027 |
Intermediate Similarity | 0.7069 | NPC314679 |
Intermediate Similarity | 0.7037 | NPC304454 |
Intermediate Similarity | 0.7031 | NPC278209 |
Intermediate Similarity | 0.7018 | NPC323974 |
Intermediate Similarity | 0.7 | NPC324825 |
Intermediate Similarity | 0.7 | NPC112890 |
Intermediate Similarity | 0.7 | NPC316231 |
Remote Similarity | 0.697 | NPC327170 |
Remote Similarity | 0.697 | NPC329564 |
Remote Similarity | 0.6923 | NPC176164 |
Remote Similarity | 0.6923 | NPC189301 |
Remote Similarity | 0.6897 | NPC55023 |
Remote Similarity | 0.6833 | NPC477878 |
Remote Similarity | 0.6833 | NPC324793 |
Remote Similarity | 0.6818 | NPC317143 |
Remote Similarity | 0.6818 | NPC254541 |
Remote Similarity | 0.6818 | NPC321468 |
Remote Similarity | 0.6818 | NPC316826 |
Remote Similarity | 0.6818 | NPC327748 |
Remote Similarity | 0.6774 | NPC155512 |
Remote Similarity | 0.6769 | NPC317147 |
Remote Similarity | 0.6769 | NPC318260 |
Remote Similarity | 0.6714 | NPC470108 |
Remote Similarity | 0.6667 | NPC248763 |
Remote Similarity | 0.6667 | NPC190385 |
Remote Similarity | 0.6667 | NPC325452 |
Remote Similarity | 0.6667 | NPC21844 |
Remote Similarity | 0.662 | NPC222327 |
Remote Similarity | 0.662 | NPC470109 |
Remote Similarity | 0.662 | NPC188231 |
Remote Similarity | 0.661 | NPC327698 |
Remote Similarity | 0.661 | NPC118459 |
Remote Similarity | 0.6567 | NPC320598 |
Remote Similarity | 0.6562 | NPC183845 |
Remote Similarity | 0.6562 | NPC279661 |
Remote Similarity | 0.6528 | NPC470110 |
Remote Similarity | 0.6491 | NPC66043 |
Remote Similarity | 0.6441 | NPC126925 |
Remote Similarity | 0.6441 | NPC132307 |
Remote Similarity | 0.6441 | NPC325097 |
Remote Similarity | 0.6438 | NPC15864 |
Remote Similarity | 0.64 | NPC315897 |
Remote Similarity | 0.6341 | NPC320936 |
Remote Similarity | 0.6316 | NPC261080 |
Remote Similarity | 0.6316 | NPC279026 |
Remote Similarity | 0.6316 | NPC301696 |
Remote Similarity | 0.6316 | NPC3531 |
Remote Similarity | 0.6316 | NPC301585 |
Remote Similarity | 0.6316 | NPC14227 |
Remote Similarity | 0.6316 | NPC154186 |
Remote Similarity | 0.6316 | NPC113928 |
Remote Similarity | 0.6316 | NPC201844 |
Remote Similarity | 0.6308 | NPC72722 |
Remote Similarity | 0.629 | NPC93081 |
Remote Similarity | 0.629 | NPC140872 |
Remote Similarity | 0.629 | NPC193872 |
Remote Similarity | 0.6271 | NPC276294 |
Remote Similarity | 0.6265 | NPC277918 |
Remote Similarity | 0.625 | NPC322946 |
Remote Similarity | 0.6102 | NPC209970 |
Remote Similarity | 0.6102 | NPC149184 |
Remote Similarity | 0.6102 | NPC216630 |
Remote Similarity | 0.6102 | NPC171736 |
Remote Similarity | 0.6102 | NPC196924 |
Remote Similarity | 0.6102 | NPC307783 |
Remote Similarity | 0.6087 | NPC268927 |
Remote Similarity | 0.6087 | NPC64250 |
Remote Similarity | 0.6087 | NPC276928 |
Remote Similarity | 0.6061 | NPC321118 |
Remote Similarity | 0.6061 | NPC316889 |
Remote Similarity | 0.6053 | NPC306973 |
Remote Similarity | 0.6034 | NPC294085 |
Remote Similarity | 0.6034 | NPC214610 |
Remote Similarity | 0.6034 | NPC118968 |
Remote Similarity | 0.6034 | NPC183424 |
Remote Similarity | 0.6032 | NPC29222 |
Remote Similarity | 0.6032 | NPC121062 |
Remote Similarity | 0.6032 | NPC96966 |
Remote Similarity | 0.6 | NPC67462 |
Remote Similarity | 0.6 | NPC68974 |
Remote Similarity | 0.5976 | NPC314466 |
Remote Similarity | 0.5972 | NPC57420 |
Remote Similarity | 0.5965 | NPC252843 |
Remote Similarity | 0.5946 | NPC314221 |
Remote Similarity | 0.5946 | NPC60424 |
Remote Similarity | 0.5932 | NPC121517 |
Remote Similarity | 0.5932 | NPC168375 |
Remote Similarity | 0.5932 | NPC326992 |
Remote Similarity | 0.5909 | NPC135005 |
Remote Similarity | 0.5909 | NPC123814 |
Remote Similarity | 0.5909 | NPC474322 |
Remote Similarity | 0.5902 | NPC74845 |
Remote Similarity | 0.5902 | NPC255837 |
Remote Similarity | 0.5902 | NPC19305 |
Remote Similarity | 0.5897 | NPC208657 |
Remote Similarity | 0.589 | NPC278881 |
Remote Similarity | 0.587 | NPC160066 |
Remote Similarity | 0.5862 | NPC268826 |
Remote Similarity | 0.5846 | NPC137958 |
Remote Similarity | 0.5846 | NPC305182 |
Remote Similarity | 0.5846 | NPC273330 |
Remote Similarity | 0.5823 | NPC327272 |
Remote Similarity | 0.5806 | NPC8219 |
Remote Similarity | 0.5802 | NPC233108 |
Remote Similarity | 0.5802 | NPC316242 |
Remote Similarity | 0.5797 | NPC8979 |
Remote Similarity | 0.5795 | NPC322966 |
Remote Similarity | 0.5795 | NPC203170 |
Remote Similarity | 0.5789 | NPC155263 |
Remote Similarity | 0.5775 | NPC469924 |
Remote Similarity | 0.5775 | NPC475821 |
Remote Similarity | 0.5758 | NPC314084 |
Remote Similarity | 0.5753 | NPC315744 |
Remote Similarity | 0.5753 | NPC474552 |
Remote Similarity | 0.5738 | NPC291186 |
Remote Similarity | 0.5738 | NPC167986 |
Remote Similarity | 0.5738 | NPC222078 |
Remote Similarity | 0.5735 | NPC2801 |
Remote Similarity | 0.5732 | NPC315535 |
Remote Similarity | 0.5732 | NPC478017 |
Remote Similarity | 0.5732 | NPC315131 |
Remote Similarity | 0.5714 | NPC12438 |
Remote Similarity | 0.5714 | NPC30195 |
Remote Similarity | 0.5696 | NPC43219 |
Remote Similarity | 0.5694 | NPC469921 |
Remote Similarity | 0.5692 | NPC328378 |
Remote Similarity | 0.5692 | NPC476469 |
Remote Similarity | 0.5676 | NPC234767 |
Remote Similarity | 0.5672 | NPC197087 |
Remote Similarity | 0.5672 | NPC190184 |
Remote Similarity | 0.5663 | NPC216090 |
Remote Similarity | 0.5658 | NPC107224 |
Remote Similarity | 0.5652 | NPC38463 |
Remote Similarity | 0.5647 | NPC47135 |
Remote Similarity | 0.5638 | NPC472736 |
Remote Similarity | 0.5634 | NPC321536 |
Remote Similarity | 0.5632 | NPC90476 |
Remote Similarity | 0.5632 | NPC69374 |
Remote Similarity | 0.5625 | NPC101249 |
Remote Similarity | 0.5625 | NPC324004 |
Remote Similarity | 0.5625 | NPC86064 |
Remote Similarity | 0.5625 | NPC328497 |
Remote Similarity | 0.5616 | NPC469923 |
Remote Similarity | 0.5614 | NPC156630 |
Remote Similarity | 0.561 | NPC37681 |
Remote Similarity | 0.56 | NPC19311 |
Remote Similarity | 0.56 | NPC230047 |
Remote Similarity | 0.56 | NPC469791 |
Remote Similarity | 0.56 | NPC476330 |
Remote Similarity | 0.56 | NPC15413 |
TTD   | DIB002648 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 173.14 |
ALogP   | -0.5974 |
MLogP   | 2.12 |
XLogP   | 2.007 |
HDA   | 3 |
HBD   | 2 |
Rotatable Bonds   | 10 |
TPSA   | 63.32 |
RO5 Violation   | 0 |