Drug ID:   | NPD9449 |
Drug Name:   | |
Molecular Formula:   | C8H16O2 |
Canonical SMILES:   | CCCCC(C(=O)[O-])CC |
Standard InCHI:   | InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1 |
Standard InCHIKey:   | OBETXYAYXDNJHR-UHFFFAOYSA-M |
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 | 0.8947 | NPC248763 |
High Similarity | 0.8947 | NPC325452 |
Intermediate Similarity | 0.8421 | NPC3531 |
Intermediate Similarity | 0.8378 | NPC252843 |
Intermediate Similarity | 0.8095 | NPC308301 |
Intermediate Similarity | 0.8095 | NPC282440 |
Intermediate Similarity | 0.8095 | NPC314679 |
Intermediate Similarity | 0.7857 | NPC55023 |
Intermediate Similarity | 0.7838 | NPC156630 |
Intermediate Similarity | 0.7727 | NPC324793 |
Intermediate Similarity | 0.7727 | NPC477878 |
Intermediate Similarity | 0.7692 | NPC316546 |
Intermediate Similarity | 0.7568 | NPC57499 |
Intermediate Similarity | 0.75 | NPC81263 |
Intermediate Similarity | 0.75 | NPC21844 |
Intermediate Similarity | 0.75 | NPC249754 |
Intermediate Similarity | 0.7436 | NPC14608 |
Intermediate Similarity | 0.7391 | NPC305182 |
Intermediate Similarity | 0.7297 | NPC175342 |
Intermediate Similarity | 0.725 | NPC305660 |
Intermediate Similarity | 0.725 | NPC22903 |
Intermediate Similarity | 0.725 | NPC54980 |
Intermediate Similarity | 0.725 | NPC201622 |
Intermediate Similarity | 0.7179 | NPC155263 |
Intermediate Similarity | 0.7179 | NPC80396 |
Intermediate Similarity | 0.7179 | NPC154642 |
Intermediate Similarity | 0.7073 | NPC31551 |
Intermediate Similarity | 0.7073 | NPC301696 |
Intermediate Similarity | 0.7073 | NPC279026 |
Intermediate Similarity | 0.7073 | NPC261080 |
Intermediate Similarity | 0.7073 | NPC301585 |
Intermediate Similarity | 0.7073 | NPC113928 |
Intermediate Similarity | 0.7073 | NPC80234 |
Intermediate Similarity | 0.7073 | NPC154186 |
Intermediate Similarity | 0.7073 | NPC201844 |
Intermediate Similarity | 0.7073 | NPC14227 |
Intermediate Similarity | 0.7073 | NPC219536 |
Intermediate Similarity | 0.7027 | NPC280532 |
Remote Similarity | 0.6939 | NPC72722 |
Remote Similarity | 0.6923 | NPC155872 |
Remote Similarity | 0.6923 | NPC218357 |
Remote Similarity | 0.6905 | NPC256163 |
Remote Similarity | 0.6905 | NPC161097 |
Remote Similarity | 0.6905 | NPC28598 |
Remote Similarity | 0.6905 | NPC149299 |
Remote Similarity | 0.6905 | NPC250028 |
Remote Similarity | 0.6905 | NPC40597 |
Remote Similarity | 0.6905 | NPC12156 |
Remote Similarity | 0.6875 | NPC314084 |
Remote Similarity | 0.6842 | NPC18224 |
Remote Similarity | 0.6842 | NPC328710 |
Remote Similarity | 0.6829 | NPC73245 |
Remote Similarity | 0.6829 | NPC325454 |
Remote Similarity | 0.6829 | NPC38930 |
Remote Similarity | 0.6829 | NPC268826 |
Remote Similarity | 0.6818 | NPC317128 |
Remote Similarity | 0.6809 | NPC476469 |
Remote Similarity | 0.68 | NPC319589 |
Remote Similarity | 0.675 | NPC80641 |
Remote Similarity | 0.675 | NPC134782 |
Remote Similarity | 0.6744 | NPC196924 |
Remote Similarity | 0.6744 | NPC53541 |
Remote Similarity | 0.6744 | NPC163746 |
Remote Similarity | 0.6744 | NPC149184 |
Remote Similarity | 0.6744 | NPC209970 |
Remote Similarity | 0.6744 | NPC216630 |
Remote Similarity | 0.6744 | NPC171736 |
Remote Similarity | 0.6744 | NPC103286 |
Remote Similarity | 0.6744 | NPC307783 |
Remote Similarity | 0.6735 | NPC216407 |
Remote Similarity | 0.6667 | NPC248190 |
Remote Similarity | 0.6667 | NPC214610 |
Remote Similarity | 0.6667 | NPC154396 |
Remote Similarity | 0.6667 | NPC294085 |
Remote Similarity | 0.6667 | NPC223249 |
Remote Similarity | 0.6667 | NPC183424 |
Remote Similarity | 0.6667 | NPC118968 |
Remote Similarity | 0.6596 | NPC13105 |
Remote Similarity | 0.6591 | NPC67462 |
Remote Similarity | 0.6591 | NPC129972 |
Remote Similarity | 0.6591 | NPC236579 |
Remote Similarity | 0.6591 | NPC301528 |
Remote Similarity | 0.6591 | NPC71317 |
Remote Similarity | 0.6591 | NPC203531 |
Remote Similarity | 0.6585 | NPC109026 |
Remote Similarity | 0.6512 | NPC165533 |
Remote Similarity | 0.65 | NPC289344 |
Remote Similarity | 0.65 | NPC317203 |
Remote Similarity | 0.65 | NPC121215 |
Remote Similarity | 0.6486 | NPC122768 |
Remote Similarity | 0.6486 | NPC174368 |
Remote Similarity | 0.6486 | NPC104195 |
Remote Similarity | 0.6486 | NPC61066 |
Remote Similarity | 0.6486 | NPC151140 |
Remote Similarity | 0.6444 | NPC19305 |
Remote Similarity | 0.6444 | NPC74845 |
Remote Similarity | 0.6444 | NPC255837 |
Remote Similarity | 0.6429 | NPC223315 |
Remote Similarity | 0.641 | NPC41007 |
Remote Similarity | 0.641 | NPC168714 |
Remote Similarity | 0.641 | NPC178643 |
Remote Similarity | 0.641 | NPC35371 |
Remote Similarity | 0.641 | NPC322892 |
Remote Similarity | 0.641 | NPC286695 |
Remote Similarity | 0.6389 | NPC100997 |
Remote Similarity | 0.6316 | NPC321646 |
Remote Similarity | 0.6316 | NPC21374 |
Remote Similarity | 0.6304 | NPC47363 |
Remote Similarity | 0.6304 | NPC287231 |
Remote Similarity | 0.6304 | NPC8219 |
Remote Similarity | 0.6304 | NPC273545 |
Remote Similarity | 0.6279 | NPC141634 |
Remote Similarity | 0.6279 | NPC94368 |
Remote Similarity | 0.625 | NPC286498 |
Remote Similarity | 0.6226 | NPC473936 |
Remote Similarity | 0.6222 | NPC289686 |
Remote Similarity | 0.6222 | NPC176500 |
Remote Similarity | 0.6222 | NPC18397 |
Remote Similarity | 0.619 | NPC69245 |
Remote Similarity | 0.619 | NPC158179 |
Remote Similarity | 0.6182 | NPC226602 |
Remote Similarity | 0.6182 | NPC472019 |
Remote Similarity | 0.6182 | NPC472020 |
Remote Similarity | 0.6182 | NPC475821 |
Remote Similarity | 0.617 | NPC105329 |
Remote Similarity | 0.617 | NPC52700 |
Remote Similarity | 0.617 | NPC12438 |
Remote Similarity | 0.617 | NPC30195 |
Remote Similarity | 0.617 | NPC63182 |
Remote Similarity | 0.617 | NPC145045 |
Remote Similarity | 0.6154 | NPC12904 |
Remote Similarity | 0.6154 | NPC40965 |
Remote Similarity | 0.6136 | NPC215118 |
Remote Similarity | 0.6136 | NPC45270 |
Remote Similarity | 0.6136 | NPC135077 |
Remote Similarity | 0.6136 | NPC240109 |
Remote Similarity | 0.6136 | NPC59570 |
Remote Similarity | 0.6111 | NPC319279 |
Remote Similarity | 0.6111 | NPC79591 |
Remote Similarity | 0.6111 | NPC211250 |
Remote Similarity | 0.6098 | NPC196442 |
Remote Similarity | 0.6098 | NPC223374 |
Remote Similarity | 0.6098 | NPC86545 |
Remote Similarity | 0.6098 | NPC301398 |
Remote Similarity | 0.6087 | NPC319680 |
Remote Similarity | 0.6078 | NPC170167 |
Remote Similarity | 0.6071 | NPC478126 |
Remote Similarity | 0.6071 | NPC472328 |
Remote Similarity | 0.6071 | NPC472021 |
Remote Similarity | 0.6053 | NPC248139 |
Remote Similarity | 0.6042 | NPC328497 |
Remote Similarity | 0.6042 | NPC324004 |
Remote Similarity | 0.6042 | NPC326957 |
Remote Similarity | 0.6038 | NPC477984 |
Remote Similarity | 0.6 | NPC142103 |
Remote Similarity | 0.5965 | NPC306750 |
Remote Similarity | 0.5918 | NPC131770 |
Remote Similarity | 0.5918 | NPC200618 |
Remote Similarity | 0.5918 | NPC216130 |
Remote Similarity | 0.5918 | NPC106872 |
Remote Similarity | 0.5897 | NPC168982 |
Remote Similarity | 0.5893 | NPC469924 |
Remote Similarity | 0.5893 | NPC470363 |
Remote Similarity | 0.5882 | NPC48162 |
Remote Similarity | 0.5882 | NPC291724 |
Remote Similarity | 0.5882 | NPC155512 |
Remote Similarity | 0.5882 | NPC274261 |
Remote Similarity | 0.5882 | NPC244452 |
Remote Similarity | 0.587 | NPC310220 |
Remote Similarity | 0.587 | NPC325102 |
Remote Similarity | 0.5862 | NPC474552 |
Remote Similarity | 0.5854 | NPC7814 |
Remote Similarity | 0.5854 | NPC283682 |
Remote Similarity | 0.5854 | NPC307027 |
Remote Similarity | 0.5854 | NPC127142 |
Remote Similarity | 0.5833 | NPC66624 |
Remote Similarity | 0.5833 | NPC307594 |
Remote Similarity | 0.5833 | NPC227197 |
Remote Similarity | 0.5833 | NPC28246 |
Remote Similarity | 0.5833 | NPC172042 |
Remote Similarity | 0.5833 | NPC166287 |
Remote Similarity | 0.5814 | NPC128996 |
Remote Similarity | 0.58 | NPC26253 |
Remote Similarity | 0.58 | NPC250919 |
Remote Similarity | 0.58 | NPC304162 |
Remote Similarity | 0.5789 | NPC317739 |
Remote Similarity | 0.5789 | NPC287782 |
Remote Similarity | 0.5789 | NPC469921 |
Remote Similarity | 0.5789 | NPC281943 |
Remote Similarity | 0.5789 | NPC295442 |
Remote Similarity | 0.5763 | NPC470325 |
Remote Similarity | 0.5763 | NPC234767 |
Remote Similarity | 0.5763 | NPC53642 |
Remote Similarity | 0.5745 | NPC171783 |
Remote Similarity | 0.5714 | NPC316685 |
Remote Similarity | 0.5714 | NPC329819 |
Remote Similarity | 0.569 | NPC125312 |
Remote Similarity | 0.569 | NPC469923 |
Remote Similarity | 0.569 | NPC174560 |
Remote Similarity | 0.569 | NPC469922 |
Molecular Weight   | 143.11 |
ALogP   | -1.5681 |
MLogP   | 2.12 |
XLogP   | 2.261 |
HDA   | 2 |
HBD   | 0 |
Rotatable Bonds   | 8 |
TPSA   | 40.13 |
RO5 Violation   | 0 |