Drug ID:   | NPD3768 |
Drug Name:   | Arasertaconazole |
Molecular Formula:   | C20H15Cl3N2OS |
Canonical SMILES:   | Clc1ccc(c(c1)Cl)[C@H](Cn1ccnc1)OCc1csc2c1cccc2Cl |
Standard InCHI:   | InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2/t19-/m0/s1 |
Standard InCHIKey:   | JLGKQTAYUIMGRK-IBGZPJMESA-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 | 0.6835 | NPC471614 |
Remote Similarity | 0.5983 | NPC54537 |
Remote Similarity | 0.5913 | NPC39092 |
Remote Similarity | 0.589 | NPC242923 |
Remote Similarity | 0.5866 | NPC228206 |
Remote Similarity | 0.5767 | NPC475920 |
Remote Similarity | 0.5741 | NPC150447 |
Remote Similarity | 0.572 | NPC308906 |
Remote Similarity | 0.5703 | NPC477805 |
Remote Similarity | 0.5703 | NPC477806 |
Remote Similarity | 0.5703 | NPC477795 |
Remote Similarity | 0.5703 | NPC477796 |
Remote Similarity | 0.567 | NPC284678 |
Remote Similarity | 0.5652 | NPC280638 |
Remote Similarity | 0.5641 | NPC469308 |
Remote Similarity | 0.5625 | NPC161143 |
Remote Similarity | 0.5618 | NPC160666 |
Remote Similarity | 0.5609 | NPC198673 |
Molecular Weight   | 436.00 |
ALogP   | 2.6554 |
MLogP   | 2.89 |
XLogP   | 5.17 |
HDA   | 3 |
HBD   | 0 |
Rotatable Bonds   | 9 |
TPSA   | 55.29 |
RO5 Violation   | 1 |