Drug ID:   | NPD1031 |
Drug Name:   | U-80816 |
Molecular Formula:   | C13H16N2O |
Canonical SMILES:   | O=C1CCCN1CC#CCn1cccc1C |
Standard InCHI:   | InChI=1S/C13H16N2O/c1-12-6-4-10-14(12)8-2-3-9-15-11-5-7-13(15)16/h4,6,10H,5,7-9,11H2,1H3 |
Standard InCHIKey:   | RBCXUJODVKKGBN-UHFFFAOYSA-N |
Max Developmental Stage:   | Discontinued |
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 |
---|---|---|
Intermediate Similarity | 0.8069 | NPC472260 |
Intermediate Similarity | 0.7986 | NPC65408 |
Intermediate Similarity | 0.7986 | NPC472288 |
Intermediate Similarity | 0.7868 | NPC71236 |
Intermediate Similarity | 0.754 | NPC231655 |
Intermediate Similarity | 0.7438 | NPC64436 |
Intermediate Similarity | 0.7343 | NPC291517 |
Intermediate Similarity | 0.731 | NPC104049 |
Intermediate Similarity | 0.7279 | NPC265605 |
Intermediate Similarity | 0.7279 | NPC182570 |
Intermediate Similarity | 0.7279 | NPC48564 |
Intermediate Similarity | 0.7239 | NPC314281 |
Intermediate Similarity | 0.7239 | NPC40530 |
Intermediate Similarity | 0.7222 | NPC23215 |
Intermediate Similarity | 0.7215 | NPC114637 |
Intermediate Similarity | 0.72 | NPC83987 |
Intermediate Similarity | 0.7163 | NPC313823 |
Intermediate Similarity | 0.7152 | NPC270834 |
Intermediate Similarity | 0.7123 | NPC150259 |
Intermediate Similarity | 0.7107 | NPC56233 |
Intermediate Similarity | 0.7099 | NPC469529 |
Intermediate Similarity | 0.7089 | NPC478182 |
Intermediate Similarity | 0.7081 | NPC54214 |
Intermediate Similarity | 0.7078 | NPC200214 |
Intermediate Similarity | 0.7006 | NPC293487 |
Intermediate Similarity | 0.7 | NPC76540 |
Remote Similarity | 0.6985 | NPC471402 |
Remote Similarity | 0.6985 | NPC297486 |
Remote Similarity | 0.6985 | NPC240136 |
Remote Similarity | 0.698 | NPC238499 |
Remote Similarity | 0.697 | NPC248462 |
Remote Similarity | 0.697 | NPC27802 |
Remote Similarity | 0.6966 | NPC330326 |
Remote Similarity | 0.6962 | NPC473706 |
Remote Similarity | 0.6948 | NPC473878 |
Remote Similarity | 0.6939 | NPC328029 |
Remote Similarity | 0.6937 | NPC233380 |
Remote Similarity | 0.6928 | NPC100726 |
Remote Similarity | 0.6923 | NPC477815 |
Remote Similarity | 0.6913 | NPC73767 |
Remote Similarity | 0.6908 | NPC314372 |
Remote Similarity | 0.6901 | NPC169625 |
Remote Similarity | 0.6901 | NPC202957 |
Remote Similarity | 0.6887 | NPC190296 |
Remote Similarity | 0.6879 | NPC27740 |
Remote Similarity | 0.6875 | NPC478184 |
Remote Similarity | 0.6867 | NPC265710 |
Remote Similarity | 0.6867 | NPC11126 |
Remote Similarity | 0.6864 | NPC308931 |
Remote Similarity | 0.6864 | NPC99939 |
Remote Similarity | 0.686 | NPC210123 |
Remote Similarity | 0.6853 | NPC471313 |
Remote Similarity | 0.6853 | NPC471311 |
Remote Similarity | 0.6842 | NPC213629 |
Remote Similarity | 0.6826 | NPC16659 |
Remote Similarity | 0.6815 | NPC75135 |
Remote Similarity | 0.6813 | NPC478185 |
Remote Similarity | 0.681 | NPC91895 |
Remote Similarity | 0.6809 | NPC290094 |
Remote Similarity | 0.6807 | NPC473380 |
Remote Similarity | 0.6807 | NPC240088 |
Remote Similarity | 0.68 | NPC110126 |
Remote Similarity | 0.6797 | NPC470440 |
Remote Similarity | 0.6795 | NPC470679 |
Remote Similarity | 0.6795 | NPC217021 |
Remote Similarity | 0.679 | NPC478183 |
Remote Similarity | 0.6784 | NPC17059 |
Remote Similarity | 0.6781 | NPC256893 |
Remote Similarity | 0.6779 | NPC84911 |
Remote Similarity | 0.6777 | NPC14223 |
Remote Similarity | 0.6772 | NPC169586 |
Remote Similarity | 0.6772 | NPC213774 |
Remote Similarity | 0.6761 | NPC476322 |
Remote Similarity | 0.6755 | NPC469768 |
Remote Similarity | 0.6755 | NPC469783 |
Remote Similarity | 0.6755 | NPC469779 |
Remote Similarity | 0.6755 | NPC469767 |
Remote Similarity | 0.6755 | NPC469780 |
Remote Similarity | 0.6755 | NPC469784 |
Remote Similarity | 0.6755 | NPC469761 |
Remote Similarity | 0.6752 | NPC281094 |
Remote Similarity | 0.6741 | NPC235843 |
Remote Similarity | 0.6731 | NPC53947 |
Remote Similarity | 0.6731 | NPC24678 |
Remote Similarity | 0.6731 | NPC105818 |
Remote Similarity | 0.673 | NPC27296 |
Remote Similarity | 0.673 | NPC129721 |
Remote Similarity | 0.6725 | NPC476527 |
Remote Similarity | 0.6711 | NPC29886 |
Remote Similarity | 0.6711 | NPC469766 |
Remote Similarity | 0.6711 | NPC261195 |
Remote Similarity | 0.6711 | NPC96102 |
Remote Similarity | 0.6708 | NPC194881 |
Remote Similarity | 0.6708 | NPC242116 |
Remote Similarity | 0.6707 | NPC32534 |
Remote Similarity | 0.6706 | NPC228835 |
Remote Similarity | 0.6691 | NPC473901 |
Remote Similarity | 0.669 | NPC46358 |
Remote Similarity | 0.669 | NPC471589 |
Remote Similarity | 0.669 | NPC89490 |
Remote Similarity | 0.6688 | NPC285731 |
Remote Similarity | 0.6688 | NPC467188 |
Remote Similarity | 0.6688 | NPC70406 |
Remote Similarity | 0.6688 | NPC159856 |
Remote Similarity | 0.6687 | NPC92796 |
Remote Similarity | 0.6687 | NPC135141 |
Remote Similarity | 0.6687 | NPC469938 |
Remote Similarity | 0.6667 | NPC251722 |
Remote Similarity | 0.6667 | NPC476566 |
Remote Similarity | 0.6667 | NPC82295 |
Remote Similarity | 0.6667 | NPC476418 |
Remote Similarity | 0.6667 | NPC476460 |
Remote Similarity | 0.6667 | NPC324611 |
Remote Similarity | 0.6667 | NPC105127 |
Remote Similarity | 0.6667 | NPC314102 |
Remote Similarity | 0.6646 | NPC469760 |
Remote Similarity | 0.6646 | NPC469786 |
Remote Similarity | 0.6646 | NPC469763 |
Remote Similarity | 0.6646 | NPC25008 |
Remote Similarity | 0.6646 | NPC469765 |
Remote Similarity | 0.6646 | NPC259644 |
Remote Similarity | 0.6646 | NPC73952 |
Remote Similarity | 0.6645 | NPC288838 |
Remote Similarity | 0.6644 | NPC475105 |
Remote Similarity | 0.6644 | NPC475090 |
Remote Similarity | 0.6644 | NPC329896 |
Remote Similarity | 0.6628 | NPC94752 |
Remote Similarity | 0.6627 | NPC161861 |
Remote Similarity | 0.6624 | NPC40070 |
Remote Similarity | 0.6622 | NPC322488 |
Remote Similarity | 0.6621 | NPC212125 |
Remote Similarity | 0.6608 | NPC477003 |
Remote Similarity | 0.6604 | NPC80597 |
Remote Similarity | 0.6604 | NPC75540 |
Remote Similarity | 0.6604 | NPC211572 |
Remote Similarity | 0.6604 | NPC212376 |
Remote Similarity | 0.6604 | NPC70922 |
Remote Similarity | 0.6603 | NPC471957 |
Remote Similarity | 0.6603 | NPC105811 |
Remote Similarity | 0.6603 | NPC470111 |
Remote Similarity | 0.6601 | NPC277157 |
Remote Similarity | 0.6594 | NPC84268 |
Remote Similarity | 0.6592 | NPC293917 |
Remote Similarity | 0.6579 | NPC316811 |
Remote Similarity | 0.6579 | NPC315348 |
Remote Similarity | 0.6579 | NPC104483 |
Remote Similarity | 0.6579 | NPC32002 |
Remote Similarity | 0.6571 | NPC91958 |
Remote Similarity | 0.6568 | NPC12649 |
Remote Similarity | 0.6566 | NPC226835 |
Remote Similarity | 0.6562 | NPC51054 |
Remote Similarity | 0.6561 | NPC102664 |
Remote Similarity | 0.6554 | NPC471322 |
Remote Similarity | 0.6541 | NPC251391 |
Remote Similarity | 0.6536 | NPC171317 |
Remote Similarity | 0.6536 | NPC279081 |
Remote Similarity | 0.6531 | NPC476131 |
Remote Similarity | 0.6529 | NPC24864 |
Remote Similarity | 0.6525 | NPC11863 |
Remote Similarity | 0.6519 | NPC313889 |
Remote Similarity | 0.6519 | NPC471655 |
Remote Similarity | 0.6509 | NPC14113 |
Remote Similarity | 0.6509 | NPC145885 |
Remote Similarity | 0.6509 | NPC284775 |
Remote Similarity | 0.6509 | NPC84827 |
Remote Similarity | 0.6509 | NPC83774 |
Remote Similarity | 0.6503 | NPC56856 |
Remote Similarity | 0.6503 | NPC329825 |
Remote Similarity | 0.65 | NPC33229 |
Remote Similarity | 0.6494 | NPC476454 |
Remote Similarity | 0.649 | NPC195704 |
Remote Similarity | 0.649 | NPC292434 |
Remote Similarity | 0.649 | NPC29702 |
Remote Similarity | 0.649 | NPC200397 |
Remote Similarity | 0.649 | NPC167200 |
Remote Similarity | 0.649 | NPC98156 |
Remote Similarity | 0.649 | NPC14448 |
Remote Similarity | 0.649 | NPC138596 |
Remote Similarity | 0.649 | NPC64661 |
Remote Similarity | 0.6486 | NPC69914 |
Remote Similarity | 0.6483 | NPC146373 |
Remote Similarity | 0.6483 | NPC245244 |
Remote Similarity | 0.6483 | NPC166424 |
Remote Similarity | 0.6481 | NPC80681 |
Remote Similarity | 0.6478 | NPC470233 |
Remote Similarity | 0.6477 | NPC473763 |
Remote Similarity | 0.6477 | NPC117244 |
Remote Similarity | 0.6467 | NPC476421 |
Remote Similarity | 0.6467 | NPC28096 |
Remote Similarity | 0.6467 | NPC227489 |
Remote Similarity | 0.6463 | NPC265100 |
Remote Similarity | 0.6463 | NPC206148 |
Remote Similarity | 0.6463 | NPC306160 |
Remote Similarity | 0.646 | NPC469785 |
Remote Similarity | 0.6454 | NPC143603 |
Remote Similarity | 0.6447 | NPC471312 |
Remote Similarity | 0.6447 | NPC114310 |
Remote Similarity | 0.6444 | NPC473640 |
Remote Similarity | 0.6442 | NPC470680 |
Remote Similarity | 0.6442 | NPC100104 |
TTD   | DIB007522 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 216.13 |
ALogP   | 0.1899 |
MLogP   | 2.56 |
XLogP   | 1.506 |
HDA   | 3 |
HBD   | 0 |
Rotatable Bonds   | 3 |
TPSA   | 25.24 |
RO5 Violation   | 0 |