Drug ID:   | NPD9451 |
Drug Name:   | |
Molecular Formula:   | C8H17N3O2 |
Canonical SMILES:   | CC(=N)NCCCCC(C(=O)O)N |
Standard InCHI:   | InChI=1S/C8H17N3O2/c1-6(9)11-5-3-2-4-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13) |
Standard InCHIKey:   | ONYFNWIHJBLQKE-UHFFFAOYSA-N |
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 | 0.8615 | NPC278881 |
Intermediate Similarity | 0.8254 | NPC189301 |
Intermediate Similarity | 0.8254 | NPC176164 |
Intermediate Similarity | 0.8125 | NPC254541 |
Intermediate Similarity | 0.8095 | NPC278209 |
Intermediate Similarity | 0.7887 | NPC328457 |
Intermediate Similarity | 0.7879 | NPC118429 |
Intermediate Similarity | 0.7857 | NPC133183 |
Intermediate Similarity | 0.7846 | NPC320598 |
Intermediate Similarity | 0.7647 | NPC226453 |
Intermediate Similarity | 0.7647 | NPC103130 |
Intermediate Similarity | 0.7429 | NPC327985 |
Intermediate Similarity | 0.7313 | NPC64250 |
Intermediate Similarity | 0.7313 | NPC268927 |
Intermediate Similarity | 0.7313 | NPC276928 |
Intermediate Similarity | 0.7258 | NPC324825 |
Intermediate Similarity | 0.7258 | NPC316231 |
Intermediate Similarity | 0.7258 | NPC112890 |
Intermediate Similarity | 0.7222 | NPC81647 |
Intermediate Similarity | 0.7183 | NPC325534 |
Intermediate Similarity | 0.7059 | NPC321468 |
Intermediate Similarity | 0.7059 | NPC317143 |
Intermediate Similarity | 0.7059 | NPC316826 |
Intermediate Similarity | 0.7059 | NPC327748 |
Intermediate Similarity | 0.7015 | NPC317147 |
Intermediate Similarity | 0.7015 | NPC318260 |
Remote Similarity | 0.6957 | NPC329564 |
Remote Similarity | 0.6957 | NPC327170 |
Remote Similarity | 0.6901 | NPC315744 |
Remote Similarity | 0.6901 | NPC57420 |
Remote Similarity | 0.6866 | NPC38463 |
Remote Similarity | 0.6842 | NPC315897 |
Remote Similarity | 0.6835 | NPC191774 |
Remote Similarity | 0.6812 | NPC321536 |
Remote Similarity | 0.6769 | NPC202525 |
Remote Similarity | 0.6716 | NPC10915 |
Remote Similarity | 0.6714 | NPC143722 |
Remote Similarity | 0.6667 | NPC11433 |
Remote Similarity | 0.6667 | NPC302003 |
Remote Similarity | 0.6667 | NPC245768 |
Remote Similarity | 0.6667 | NPC245346 |
Remote Similarity | 0.6667 | NPC197087 |
Remote Similarity | 0.6667 | NPC190184 |
Remote Similarity | 0.662 | NPC322206 |
Remote Similarity | 0.6618 | NPC325985 |
Remote Similarity | 0.6613 | NPC327698 |
Remote Similarity | 0.6613 | NPC118459 |
Remote Similarity | 0.6567 | NPC183845 |
Remote Similarity | 0.6567 | NPC321118 |
Remote Similarity | 0.6567 | NPC279661 |
Remote Similarity | 0.6567 | NPC316889 |
Remote Similarity | 0.6562 | NPC140872 |
Remote Similarity | 0.6562 | NPC93081 |
Remote Similarity | 0.6533 | NPC107224 |
Remote Similarity | 0.65 | NPC315780 |
Remote Similarity | 0.6471 | NPC322573 |
Remote Similarity | 0.6452 | NPC323974 |
Remote Similarity | 0.6447 | NPC15864 |
Remote Similarity | 0.6437 | NPC304454 |
Remote Similarity | 0.6364 | NPC50457 |
Remote Similarity | 0.6353 | NPC199072 |
Remote Similarity | 0.6351 | NPC174304 |
Remote Similarity | 0.6351 | NPC325597 |
Remote Similarity | 0.6269 | NPC322946 |
Remote Similarity | 0.625 | NPC297220 |
Remote Similarity | 0.625 | NPC68974 |
Remote Similarity | 0.625 | NPC177191 |
Remote Similarity | 0.6234 | NPC322274 |
Remote Similarity | 0.6216 | NPC289691 |
Remote Similarity | 0.6212 | NPC62045 |
Remote Similarity | 0.6212 | NPC174246 |
Remote Similarity | 0.6212 | NPC43204 |
Remote Similarity | 0.6212 | NPC162620 |
Remote Similarity | 0.6212 | NPC84636 |
Remote Similarity | 0.6212 | NPC328378 |
Remote Similarity | 0.6212 | NPC245027 |
Remote Similarity | 0.6212 | NPC226027 |
Remote Similarity | 0.6203 | NPC55274 |
Remote Similarity | 0.6203 | NPC185084 |
Remote Similarity | 0.6125 | NPC320221 |
Remote Similarity | 0.6111 | NPC216415 |
Remote Similarity | 0.6111 | NPC476537 |
Remote Similarity | 0.6104 | NPC319046 |
Remote Similarity | 0.6076 | NPC306973 |
Remote Similarity | 0.6061 | NPC153370 |
Remote Similarity | 0.6053 | NPC470108 |
Remote Similarity | 0.6049 | NPC327272 |
Remote Similarity | 0.6027 | NPC321419 |
Remote Similarity | 0.6026 | NPC126779 |
Remote Similarity | 0.6 | NPC327831 |
Remote Similarity | 0.5974 | NPC470109 |
Remote Similarity | 0.5974 | NPC78312 |
Remote Similarity | 0.5974 | NPC135539 |
Remote Similarity | 0.5974 | NPC221764 |
Remote Similarity | 0.5974 | NPC196359 |
Remote Similarity | 0.5968 | NPC326992 |
Remote Similarity | 0.5968 | NPC121517 |
Remote Similarity | 0.5968 | NPC168375 |
Remote Similarity | 0.5946 | NPC314510 |
Remote Similarity | 0.5942 | NPC189178 |
Remote Similarity | 0.5942 | NPC263065 |
Remote Similarity | 0.5938 | NPC198301 |
Remote Similarity | 0.5934 | NPC304455 |
Remote Similarity | 0.5926 | NPC208657 |
Remote Similarity | 0.5921 | NPC472609 |
Remote Similarity | 0.5897 | NPC470110 |
Remote Similarity | 0.5882 | NPC273330 |
Remote Similarity | 0.5882 | NPC137958 |
Remote Similarity | 0.5867 | NPC327252 |
Remote Similarity | 0.5857 | NPC322091 |
Remote Similarity | 0.5857 | NPC60672 |
Remote Similarity | 0.5846 | NPC329263 |
Remote Similarity | 0.5844 | NPC287693 |
Remote Similarity | 0.5833 | NPC37681 |
Remote Similarity | 0.5797 | NPC200550 |
Remote Similarity | 0.5797 | NPC155156 |
Remote Similarity | 0.5797 | NPC155512 |
Remote Similarity | 0.5789 | NPC117829 |
Remote Similarity | 0.5781 | NPC167986 |
Remote Similarity | 0.5781 | NPC276294 |
Remote Similarity | 0.5781 | NPC291186 |
Remote Similarity | 0.5775 | NPC2801 |
Remote Similarity | 0.5769 | NPC314221 |
Remote Similarity | 0.5769 | NPC60424 |
Remote Similarity | 0.5747 | NPC53858 |
Remote Similarity | 0.5747 | NPC84128 |
Remote Similarity | 0.5733 | NPC477644 |
Remote Similarity | 0.5729 | NPC3604 |
Remote Similarity | 0.5692 | NPC325097 |
Remote Similarity | 0.5692 | NPC126925 |
Remote Similarity | 0.5692 | NPC132307 |
Remote Similarity | 0.5667 | NPC69374 |
Remote Similarity | 0.5667 | NPC90476 |
Remote Similarity | 0.5652 | NPC319110 |
Remote Similarity | 0.5652 | NPC329181 |
Remote Similarity | 0.5652 | NPC125736 |
Remote Similarity | 0.5652 | NPC110136 |
Remote Similarity | 0.5632 | NPC219340 |
Remote Similarity | 0.5632 | NPC314466 |
Remote Similarity | 0.5625 | NPC472579 |
Remote Similarity | 0.56 | NPC471258 |
Molecular Weight   | 187.13 |
ALogP   | -2.4659 |
MLogP   | 1.79 |
XLogP   | -2.005 |
HDA   | 5 |
HBD   | 4 |
Rotatable Bonds   | 10 |
TPSA   | 99.2 |
RO5 Violation   | 0 |