Drug ID:   | NPD6949 |
Drug Name:   | |
Molecular Formula:   | C27H56NO4P |
Canonical SMILES:   | CCCCCCCCC=CCCCCCCCCCCCCOP(=O)(OCC[N+](C)(C)C)O |
Standard InCHI:   | InChI=1S/C27H56NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-31-33(29,30)32-27-25-28(2,3)4/h12-13H,5-11,14-27H2,1-4H3/p+1 |
Standard InCHIKey:   | KCRSJPCXPQESIU-UHFFFAOYSA-O |
Max Developmental Stage:   | Clinical (unspecified phase) |
Max Developmental Stage Source:   | TTD |
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 | 0.8507 | NPC305223 |
Intermediate Similarity | 0.806 | NPC475930 |
Intermediate Similarity | 0.806 | NPC127145 |
Intermediate Similarity | 0.7941 | NPC474674 |
Intermediate Similarity | 0.7794 | NPC474675 |
Intermediate Similarity | 0.7794 | NPC137620 |
Intermediate Similarity | 0.7778 | NPC325936 |
Intermediate Similarity | 0.76 | NPC82799 |
Intermediate Similarity | 0.7403 | NPC178758 |
Intermediate Similarity | 0.7403 | NPC196102 |
Intermediate Similarity | 0.7231 | NPC326524 |
Intermediate Similarity | 0.7231 | NPC329003 |
Intermediate Similarity | 0.7231 | NPC325550 |
Intermediate Similarity | 0.7213 | NPC473872 |
Intermediate Similarity | 0.7077 | NPC321030 |
Remote Similarity | 0.6944 | NPC324638 |
Remote Similarity | 0.6716 | NPC328786 |
Remote Similarity | 0.6716 | NPC201338 |
Remote Similarity | 0.6716 | NPC474627 |
Remote Similarity | 0.6615 | NPC242930 |
Remote Similarity | 0.6522 | NPC149682 |
Remote Similarity | 0.65 | NPC76976 |
Remote Similarity | 0.6429 | NPC316674 |
Remote Similarity | 0.6389 | NPC113224 |
Remote Similarity | 0.6351 | NPC103712 |
Remote Similarity | 0.6351 | NPC291196 |
Remote Similarity | 0.629 | NPC318549 |
Remote Similarity | 0.625 | NPC238646 |
Remote Similarity | 0.6234 | NPC288086 |
Remote Similarity | 0.619 | NPC98284 |
Remote Similarity | 0.6167 | NPC252978 |
Remote Similarity | 0.6154 | NPC264417 |
Remote Similarity | 0.6154 | NPC217095 |
Remote Similarity | 0.6154 | NPC188341 |
Remote Similarity | 0.6154 | NPC49494 |
Remote Similarity | 0.6143 | NPC130807 |
Remote Similarity | 0.6056 | NPC47333 |
Remote Similarity | 0.6053 | NPC97614 |
Remote Similarity | 0.6 | NPC23721 |
Remote Similarity | 0.6 | NPC261571 |
Remote Similarity | 0.5976 | NPC209232 |
Remote Similarity | 0.5972 | NPC477106 |
Remote Similarity | 0.5972 | NPC55068 |
Remote Similarity | 0.5968 | NPC221379 |
Remote Similarity | 0.5955 | NPC329906 |
Remote Similarity | 0.5949 | NPC34672 |
Remote Similarity | 0.5938 | NPC207815 |
Remote Similarity | 0.5926 | NPC474833 |
Remote Similarity | 0.5857 | NPC325734 |
Remote Similarity | 0.5844 | NPC114640 |
Remote Similarity | 0.5844 | NPC33267 |
Remote Similarity | 0.5844 | NPC169976 |
Remote Similarity | 0.5844 | NPC170963 |
Remote Similarity | 0.5844 | NPC324165 |
Remote Similarity | 0.5844 | NPC126366 |
Remote Similarity | 0.5833 | NPC29468 |
Remote Similarity | 0.5823 | NPC470992 |
Remote Similarity | 0.5823 | NPC470993 |
Remote Similarity | 0.5821 | NPC187361 |
Remote Similarity | 0.5821 | NPC26102 |
Remote Similarity | 0.5821 | NPC477724 |
Remote Similarity | 0.5789 | NPC474812 |
Remote Similarity | 0.5789 | NPC320663 |
Remote Similarity | 0.5789 | NPC224700 |
Remote Similarity | 0.5775 | NPC312826 |
Remote Similarity | 0.5775 | NPC319131 |
Remote Similarity | 0.5769 | NPC54460 |
Remote Similarity | 0.5758 | NPC129263 |
Remote Similarity | 0.575 | NPC62293 |
Remote Similarity | 0.575 | NPC3094 |
Remote Similarity | 0.575 | NPC140327 |
Remote Similarity | 0.575 | NPC212008 |
Remote Similarity | 0.575 | NPC51055 |
Remote Similarity | 0.5735 | NPC49059 |
Remote Similarity | 0.5735 | NPC256209 |
Remote Similarity | 0.5732 | NPC473971 |
Remote Similarity | 0.5732 | NPC473972 |
Remote Similarity | 0.5732 | NPC475363 |
Remote Similarity | 0.5714 | NPC302569 |
Remote Similarity | 0.5714 | NPC168308 |
Remote Similarity | 0.5714 | NPC470970 |
Remote Similarity | 0.5652 | NPC128061 |
Remote Similarity | 0.5652 | NPC28779 |
Remote Similarity | 0.5652 | NPC477725 |
Remote Similarity | 0.5652 | NPC223677 |
Remote Similarity | 0.5652 | NPC200845 |
Remote Similarity | 0.5652 | NPC477726 |
Remote Similarity | 0.5652 | NPC10316 |
Remote Similarity | 0.5647 | NPC474312 |
Remote Similarity | 0.5634 | NPC23418 |
Remote Similarity | 0.5625 | NPC470994 |
Remote Similarity | 0.5616 | NPC321838 |
Remote Similarity | 0.56 | NPC477525 |
Molecular Weight   | 490.40 |
ALogP   | -4.9273 |
MLogP   | 3.77 |
XLogP   | 9.529 |
HDA   | 4 |
HBD   | 1 |
Rotatable Bonds   | 30 |
TPSA   | 65.57 |
RO5 Violation   | 2 |