Drug ID:   | NPD1830 |
Drug Name:   | |
Molecular Formula:   | C15H29N3O4 |
Canonical SMILES:   | ON=C(C[C@H](C(=N[C@@H](C(C)(C)C)C(=NC)O)O)CC(C)C)O |
Standard InCHI:   | InChI=1S/C15H29N3O4/c1-9(2)7-10(8-11(19)18-22)13(20)17-12(14(21)16-6)15(3,4)5/h9-10,12,22H,7-8H2,1-6H3,(H,16,21)(H,17,20)(H,18,19)/t10-,12-/m1/s1 |
Standard InCHIKey:   | QRXOZHSEEGNRFC-ZYHUDNBSSA-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 |
---|---|---|
Intermediate Similarity | 0.7593 | NPC80350 |
Intermediate Similarity | 0.7407 | NPC87359 |
Intermediate Similarity | 0.7407 | NPC180402 |
Remote Similarity | 0.6897 | NPC137327 |
Remote Similarity | 0.6885 | NPC472578 |
Remote Similarity | 0.6667 | NPC470108 |
Remote Similarity | 0.6567 | NPC470109 |
Remote Similarity | 0.6471 | NPC470110 |
Remote Similarity | 0.6406 | NPC327170 |
Remote Similarity | 0.6406 | NPC329564 |
Remote Similarity | 0.6286 | NPC478256 |
Remote Similarity | 0.625 | NPC317143 |
Remote Similarity | 0.625 | NPC321468 |
Remote Similarity | 0.625 | NPC327748 |
Remote Similarity | 0.625 | NPC316826 |
Remote Similarity | 0.6232 | NPC195165 |
Remote Similarity | 0.6197 | NPC477200 |
Remote Similarity | 0.619 | NPC317147 |
Remote Similarity | 0.619 | NPC318260 |
Remote Similarity | 0.6167 | NPC471131 |
Remote Similarity | 0.6167 | NPC322946 |
Remote Similarity | 0.6061 | NPC314510 |
Remote Similarity | 0.6034 | NPC289484 |
Remote Similarity | 0.6034 | NPC319709 |
Remote Similarity | 0.6027 | NPC43219 |
Remote Similarity | 0.6 | NPC321394 |
Remote Similarity | 0.6 | NPC241279 |
Remote Similarity | 0.6 | NPC326283 |
Remote Similarity | 0.5968 | NPC321118 |
Remote Similarity | 0.5968 | NPC316889 |
Remote Similarity | 0.5946 | NPC86064 |
Remote Similarity | 0.5915 | NPC472579 |
Remote Similarity | 0.5882 | NPC313420 |
Remote Similarity | 0.5849 | NPC25237 |
Remote Similarity | 0.5797 | NPC41429 |
Remote Similarity | 0.5758 | NPC254541 |
Remote Similarity | 0.5738 | NPC329181 |
Remote Similarity | 0.5738 | NPC319110 |
Remote Similarity | 0.5735 | NPC21848 |
Remote Similarity | 0.5735 | NPC105297 |
Remote Similarity | 0.5735 | NPC124849 |
Remote Similarity | 0.5735 | NPC145627 |
Remote Similarity | 0.5733 | NPC472595 |
Remote Similarity | 0.5714 | NPC270041 |
Remote Similarity | 0.5696 | NPC314466 |
Remote Similarity | 0.5676 | NPC315897 |
Remote Similarity | 0.566 | NPC61665 |
Remote Similarity | 0.5616 | NPC476291 |
Remote Similarity | 0.5616 | NPC476285 |
Remote Similarity | 0.5606 | NPC189301 |
Remote Similarity | 0.5606 | NPC176164 |
Remote Similarity | 0.56 | NPC138435 |
Molecular Weight   | 315.22 |
ALogP   | 1.3294 |
MLogP   | 2.34 |
XLogP   | 2.774 |
HDA   | 5 |
HBD   | 4 |
Rotatable Bonds   | 18 |
TPSA   | 118 |
RO5 Violation   | 0 |