Drug ID:   | NPD370 |
Drug Name:   | Cilexetil |
Molecular Formula:   | C10H18O3 |
Canonical SMILES:   | CC(OC(=O)OC1CCCCC1)C |
Standard InCHI:   | InChI=1S/C10H18O3/c1-8(2)12-10(11)13-9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3 |
Standard InCHIKey:   | VTDCYOLLYVAJSY-UHFFFAOYSA-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 | 0.7222 | NPC40965 |
Intermediate Similarity | 0.7027 | NPC147054 |
Intermediate Similarity | 0.7027 | NPC322892 |
Remote Similarity | 0.6857 | NPC159398 |
Remote Similarity | 0.6842 | NPC154396 |
Remote Similarity | 0.6842 | NPC286498 |
Remote Similarity | 0.6667 | NPC196442 |
Remote Similarity | 0.6667 | NPC223374 |
Remote Similarity | 0.6667 | NPC86545 |
Remote Similarity | 0.6667 | NPC301398 |
Remote Similarity | 0.6667 | NPC155872 |
Remote Similarity | 0.65 | NPC80396 |
Remote Similarity | 0.65 | NPC154642 |
Remote Similarity | 0.65 | NPC80641 |
Remote Similarity | 0.6364 | NPC2419 |
Remote Similarity | 0.6341 | NPC14608 |
Remote Similarity | 0.6341 | NPC128996 |
Remote Similarity | 0.6316 | NPC12904 |
Remote Similarity | 0.619 | NPC316546 |
Remote Similarity | 0.617 | NPC326957 |
Remote Similarity | 0.6154 | NPC286695 |
Remote Similarity | 0.6111 | NPC248233 |
Remote Similarity | 0.6087 | NPC287231 |
Remote Similarity | 0.6087 | NPC47363 |
Remote Similarity | 0.6047 | NPC80234 |
Remote Similarity | 0.6047 | NPC94368 |
Remote Similarity | 0.6047 | NPC81263 |
Remote Similarity | 0.6 | NPC57499 |
Remote Similarity | 0.6 | NPC291724 |
Remote Similarity | 0.6 | NPC124963 |
Remote Similarity | 0.6 | NPC23134 |
Remote Similarity | 0.6 | NPC35155 |
Remote Similarity | 0.6 | NPC233726 |
Remote Similarity | 0.6 | NPC139569 |
Remote Similarity | 0.6 | NPC274261 |
Remote Similarity | 0.5957 | NPC52700 |
Remote Similarity | 0.5957 | NPC145045 |
Remote Similarity | 0.5957 | NPC63182 |
Remote Similarity | 0.5957 | NPC105329 |
Remote Similarity | 0.5946 | NPC325345 |
Remote Similarity | 0.5918 | NPC82512 |
Remote Similarity | 0.5909 | NPC40597 |
Remote Similarity | 0.5909 | NPC250028 |
Remote Similarity | 0.5909 | NPC149299 |
Remote Similarity | 0.5909 | NPC256163 |
Remote Similarity | 0.5897 | NPC122962 |
Remote Similarity | 0.5882 | NPC30787 |
Remote Similarity | 0.5833 | NPC127134 |
Remote Similarity | 0.5818 | NPC320032 |
Remote Similarity | 0.5814 | NPC201622 |
Remote Similarity | 0.5814 | NPC22903 |
Remote Similarity | 0.5814 | NPC305660 |
Remote Similarity | 0.5814 | NPC54980 |
Remote Similarity | 0.5789 | NPC110884 |
Remote Similarity | 0.5778 | NPC53541 |
Remote Similarity | 0.575 | NPC319034 |
Remote Similarity | 0.575 | NPC1748 |
Remote Similarity | 0.575 | NPC72324 |
Remote Similarity | 0.575 | NPC193062 |
Remote Similarity | 0.575 | NPC66124 |
Remote Similarity | 0.5745 | NPC273545 |
Remote Similarity | 0.5714 | NPC321699 |
Remote Similarity | 0.5714 | NPC474914 |
Remote Similarity | 0.5714 | NPC106872 |
Remote Similarity | 0.5714 | NPC8368 |
Remote Similarity | 0.5714 | NPC474392 |
Remote Similarity | 0.5686 | NPC326533 |
Remote Similarity | 0.5682 | NPC31551 |
Remote Similarity | 0.5682 | NPC219536 |
Remote Similarity | 0.5682 | NPC223249 |
Remote Similarity | 0.566 | NPC303727 |
Remote Similarity | 0.5652 | NPC203531 |
Remote Similarity | 0.5652 | NPC325102 |
Remote Similarity | 0.5652 | NPC176500 |
Remote Similarity | 0.5652 | NPC236579 |
Remote Similarity | 0.56 | NPC157193 |
Remote Similarity | 0.56 | NPC42503 |
Remote Similarity | 0.56 | NPC282143 |
Remote Similarity | 0.56 | NPC299781 |
Molecular Weight   | 186.13 |
ALogP   | -0.9785 |
MLogP   | 2.23 |
XLogP   | 3.123 |
HDA   | 3 |
HBD   | 0 |
Rotatable Bonds   | 6 |
TPSA   | 35.53 |
RO5 Violation   | 0 |