Drug ID:   | NPD2741 |
Drug Name:   | Isoconazole |
Molecular Formula:   | C18H14Cl4N2O |
Canonical SMILES:   | Clc1ccc(c(c1)Cl)C(Cn1cncc1)OCc1c(Cl)cccc1Cl |
Standard InCHI:   | InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2 |
Standard InCHIKey:   | MPIPASJGOJYODL-UHFFFAOYSA-N |
Max Developmental Stage:   | Approved |
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 |
---|---|---|
Intermediate Similarity | 0.7547 | NPC471614 |
Remote Similarity | 0.6571 | NPC242923 |
Remote Similarity | 0.6456 | NPC54537 |
Remote Similarity | 0.6359 | NPC308906 |
Remote Similarity | 0.6348 | NPC228206 |
Remote Similarity | 0.6324 | NPC469975 |
Remote Similarity | 0.6244 | NPC280638 |
Remote Similarity | 0.6216 | NPC282531 |
Remote Similarity | 0.6164 | NPC477806 |
Remote Similarity | 0.6164 | NPC477805 |
Remote Similarity | 0.6164 | NPC477796 |
Remote Similarity | 0.6164 | NPC477795 |
Remote Similarity | 0.6119 | NPC284678 |
Remote Similarity | 0.6119 | NPC12100 |
Remote Similarity | 0.6079 | NPC160666 |
Remote Similarity | 0.6039 | NPC198673 |
Remote Similarity | 0.6009 | NPC17305 |
Remote Similarity | 0.6 | NPC168911 |
Remote Similarity | 0.5991 | NPC30540 |
Remote Similarity | 0.5991 | NPC113369 |
Remote Similarity | 0.5936 | NPC471603 |
Remote Similarity | 0.593 | NPC317054 |
Remote Similarity | 0.5924 | NPC239954 |
Remote Similarity | 0.5922 | NPC472289 |
Remote Similarity | 0.5901 | NPC238945 |
Remote Similarity | 0.5877 | NPC323244 |
Remote Similarity | 0.5848 | NPC250178 |
Remote Similarity | 0.5802 | NPC267928 |
Remote Similarity | 0.5776 | NPC328924 |
Remote Similarity | 0.5756 | NPC48938 |
Remote Similarity | 0.5744 | NPC477591 |
Remote Similarity | 0.5739 | NPC107160 |
Remote Similarity | 0.5733 | NPC21461 |
Remote Similarity | 0.5721 | NPC19872 |
Remote Similarity | 0.5701 | NPC212213 |
Remote Similarity | 0.5682 | NPC287208 |
Remote Similarity | 0.568 | NPC471609 |
Remote Similarity | 0.5679 | NPC56271 |
Remote Similarity | 0.5676 | NPC471312 |
Remote Similarity | 0.5664 | NPC467439 |
Remote Similarity | 0.5657 | NPC475998 |
Remote Similarity | 0.5642 | NPC476138 |
Remote Similarity | 0.5642 | NPC245816 |
Remote Similarity | 0.5639 | NPC136924 |
Remote Similarity | 0.5637 | NPC211997 |
Remote Similarity | 0.5622 | NPC115595 |
Remote Similarity | 0.5615 | NPC32002 |
Remote Similarity | 0.5615 | NPC315348 |
Remote Similarity | 0.5605 | NPC54981 |
Remote Similarity | 0.5605 | NPC150447 |
TTD   | |
DrugBank   | DB08943 |
ChEMBL   | CHEMBL1571863 |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | D04624 |
PubChem CID   | |
ChEBI   | 83667 |
CAS Number   | 27523-40-6 |
Molecular Weight   | 413.99 |
ALogP   | 2.8091 |
MLogP   | 2.67 |
XLogP   | 4.911 |
HDA   | 3 |
HBD   | 0 |
Rotatable Bonds   | 10 |
TPSA   | 27.05 |
RO5 Violation   | 0 |