Drug ID:   | NPD9368 |
Drug Name:   | Caricotamide |
Molecular Formula:   | C8H11N3O2 |
Canonical SMILES:   | OC(=N)CN1C=CCC(=C1)C(=N)O |
Standard InCHI:   | InChI=1S/C8H11N3O2/c9-7(12)5-11-3-1-2-6(4-11)8(10)13/h1,3-4H,2,5H2,(H2,9,12)(H2,10,13) |
Standard InCHIKey:   | WEJRSYKFMCUCRQ-UHFFFAOYSA-N |
Max Developmental Stage:   | Phase 2 |
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 |
---|---|---|
Remote Similarity | 0.5932 | NPC86121 |
Remote Similarity | 0.5915 | NPC66789 |
Remote Similarity | 0.5862 | NPC57565 |
Remote Similarity | 0.5797 | NPC74617 |
Remote Similarity | 0.5797 | NPC150505 |
Remote Similarity | 0.5758 | NPC269800 |
Remote Similarity | 0.5758 | NPC44193 |
Remote Similarity | 0.5758 | NPC14234 |
Remote Similarity | 0.5758 | NPC132669 |
Remote Similarity | 0.5758 | NPC184014 |
Remote Similarity | 0.5758 | NPC246519 |
Remote Similarity | 0.5714 | NPC130807 |
Remote Similarity | 0.5667 | NPC470439 |
Remote Similarity | 0.5641 | NPC192521 |
Remote Similarity | 0.5634 | NPC273614 |
Remote Similarity | 0.5625 | NPC267692 |
Remote Similarity | 0.5625 | NPC314680 |
Remote Similarity | 0.5625 | NPC307435 |
Molecular Weight   | 181.09 |
ALogP   | -0.3326 |
MLogP   | 1.79 |
XLogP   | 1.032 |
HDA   | 5 |
HBD   | 4 |
Rotatable Bonds   | 5 |
TPSA   | 91.4 |
RO5 Violation   | 0 |