Drug ID:   | NPD8057 |
Drug Name:   | Posaconazole |
Molecular Formula:   | C37H42F2N8O4 |
Canonical SMILES:   | CC[C@H](n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OC[C@@H]1CO[C@@](C1)(Cn1cncn1)c1ccc(cc1F)F)[C@@H](O)C |
Standard InCHI:   | InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1 |
Standard InCHIKey:   | RAGOYPUPXAKGKH-XAKZXMRKSA-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 | 0.8355 | NPC228206 |
Intermediate Similarity | 0.7004 | NPC471614 |
Remote Similarity | 0.6851 | NPC242923 |
Remote Similarity | 0.6721 | NPC160666 |
Remote Similarity | 0.6653 | NPC308906 |
Remote Similarity | 0.6653 | NPC285343 |
Remote Similarity | 0.6575 | NPC85482 |
Remote Similarity | 0.6534 | NPC220852 |
Remote Similarity | 0.6522 | NPC28945 |
Remote Similarity | 0.6495 | NPC315257 |
Remote Similarity | 0.6459 | NPC477795 |
Remote Similarity | 0.6459 | NPC477796 |
Remote Similarity | 0.6459 | NPC477805 |
Remote Similarity | 0.6459 | NPC477806 |
Remote Similarity | 0.6429 | NPC472111 |
Remote Similarity | 0.6422 | NPC280638 |
Remote Similarity | 0.6353 | NPC478006 |
Remote Similarity | 0.6332 | NPC75179 |
Remote Similarity | 0.631 | NPC478010 |
Remote Similarity | 0.631 | NPC478009 |
Remote Similarity | 0.6301 | NPC230942 |
Remote Similarity | 0.6301 | NPC315498 |
Remote Similarity | 0.6286 | NPC477633 |
Remote Similarity | 0.6281 | NPC469589 |
Remote Similarity | 0.6273 | NPC315467 |
Remote Similarity | 0.6264 | NPC314882 |
Remote Similarity | 0.626 | NPC234772 |
Remote Similarity | 0.625 | NPC250178 |
Remote Similarity | 0.625 | NPC470484 |
Remote Similarity | 0.6245 | NPC473006 |
Remote Similarity | 0.6244 | NPC254700 |
Remote Similarity | 0.6235 | NPC12100 |
Remote Similarity | 0.6234 | NPC311357 |
Remote Similarity | 0.6234 | NPC52801 |
Remote Similarity | 0.6189 | NPC56271 |
Remote Similarity | 0.6183 | NPC47059 |
Remote Similarity | 0.6183 | NPC472434 |
Remote Similarity | 0.6183 | NPC118832 |
Remote Similarity | 0.6183 | NPC264166 |
Remote Similarity | 0.6183 | NPC165349 |
Remote Similarity | 0.6183 | NPC274291 |
Remote Similarity | 0.6183 | NPC329708 |
Remote Similarity | 0.6151 | NPC127178 |
Remote Similarity | 0.6128 | NPC204970 |
Remote Similarity | 0.612 | NPC288110 |
Remote Similarity | 0.612 | NPC136924 |
Remote Similarity | 0.612 | NPC219397 |
Remote Similarity | 0.6118 | NPC315822 |
Remote Similarity | 0.6111 | NPC46970 |
Remote Similarity | 0.61 | NPC473005 |
Remote Similarity | 0.6099 | NPC70172 |
Remote Similarity | 0.6094 | NPC326363 |
Remote Similarity | 0.6092 | NPC472542 |
Remote Similarity | 0.6092 | NPC472541 |
Remote Similarity | 0.6087 | NPC130570 |
Remote Similarity | 0.6085 | NPC180504 |
Remote Similarity | 0.6083 | NPC138830 |
Remote Similarity | 0.608 | NPC469594 |
Remote Similarity | 0.6079 | NPC478012 |
Remote Similarity | 0.6079 | NPC478011 |
Remote Similarity | 0.6078 | NPC323244 |
Remote Similarity | 0.6074 | NPC473460 |
Remote Similarity | 0.6074 | NPC475774 |
Remote Similarity | 0.6068 | NPC217294 |
Remote Similarity | 0.6063 | NPC125597 |
Remote Similarity | 0.6062 | NPC325976 |
Remote Similarity | 0.6058 | NPC314056 |
Remote Similarity | 0.6057 | NPC477634 |
Remote Similarity | 0.6057 | NPC314176 |
Remote Similarity | 0.6056 | NPC37957 |
Remote Similarity | 0.6056 | NPC313804 |
Remote Similarity | 0.6056 | NPC315804 |
Remote Similarity | 0.6054 | NPC474183 |
Remote Similarity | 0.6052 | NPC472436 |
Remote Similarity | 0.605 | NPC472540 |
Remote Similarity | 0.605 | NPC470787 |
Remote Similarity | 0.605 | NPC472539 |
Remote Similarity | 0.6048 | NPC469592 |
Remote Similarity | 0.6048 | NPC471080 |
Remote Similarity | 0.6047 | NPC328924 |
Remote Similarity | 0.6043 | NPC174629 |
Remote Similarity | 0.604 | NPC15384 |
Remote Similarity | 0.604 | NPC244425 |
Remote Similarity | 0.6032 | NPC132642 |
Remote Similarity | 0.6019 | NPC245974 |
Remote Similarity | 0.6017 | NPC470483 |
Remote Similarity | 0.6016 | NPC473458 |
Remote Similarity | 0.6016 | NPC248601 |
Remote Similarity | 0.6016 | NPC186351 |
Remote Similarity | 0.6015 | NPC472068 |
Remote Similarity | 0.6008 | NPC472098 |
Remote Similarity | 0.6008 | NPC471603 |
Remote Similarity | 0.6008 | NPC99891 |
Remote Similarity | 0.6 | NPC247298 |
Remote Similarity | 0.6 | NPC477186 |
Remote Similarity | 0.5993 | NPC478013 |
Remote Similarity | 0.5992 | NPC108826 |
Remote Similarity | 0.5992 | NPC290689 |
Remote Similarity | 0.5985 | NPC171393 |
Remote Similarity | 0.5985 | NPC295452 |
Remote Similarity | 0.5984 | NPC14339 |
Remote Similarity | 0.5976 | NPC285192 |
Remote Similarity | 0.5976 | NPC476465 |
Remote Similarity | 0.5976 | NPC82548 |
Remote Similarity | 0.5976 | NPC471197 |
Remote Similarity | 0.5976 | NPC238945 |
Remote Similarity | 0.5975 | NPC473569 |
Remote Similarity | 0.597 | NPC472067 |
Remote Similarity | 0.597 | NPC472066 |
Remote Similarity | 0.597 | NPC472031 |
Remote Similarity | 0.5966 | NPC470485 |
Remote Similarity | 0.5957 | NPC21425 |
Remote Similarity | 0.5952 | NPC471198 |
Remote Similarity | 0.5951 | NPC471561 |
Remote Similarity | 0.5951 | NPC477160 |
Remote Similarity | 0.595 | NPC25897 |
Remote Similarity | 0.5945 | NPC473317 |
Remote Similarity | 0.5941 | NPC472435 |
Remote Similarity | 0.5939 | NPC160113 |
Remote Similarity | 0.5939 | NPC476220 |
Remote Similarity | 0.5938 | NPC35761 |
Remote Similarity | 0.5936 | NPC472789 |
Remote Similarity | 0.5935 | NPC478075 |
Remote Similarity | 0.5932 | NPC30540 |
Remote Similarity | 0.5932 | NPC301501 |
Remote Similarity | 0.5932 | NPC470785 |
Remote Similarity | 0.5932 | NPC470784 |
Remote Similarity | 0.593 | NPC476997 |
Remote Similarity | 0.593 | NPC314954 |
Remote Similarity | 0.593 | NPC237978 |
Remote Similarity | 0.5929 | NPC153923 |
Remote Similarity | 0.5927 | NPC14390 |
Remote Similarity | 0.5926 | NPC54537 |
Remote Similarity | 0.5924 | NPC473004 |
Remote Similarity | 0.5924 | NPC79213 |
Remote Similarity | 0.5923 | NPC469554 |
Remote Similarity | 0.5923 | NPC469831 |
Remote Similarity | 0.5923 | NPC98197 |
Remote Similarity | 0.5918 | NPC473422 |
Remote Similarity | 0.5917 | NPC473053 |
Remote Similarity | 0.5916 | NPC295228 |
Remote Similarity | 0.5914 | NPC319232 |
Remote Similarity | 0.5914 | NPC24370 |
Remote Similarity | 0.5911 | NPC477635 |
Remote Similarity | 0.5911 | NPC477630 |
Remote Similarity | 0.5907 | NPC476996 |
Remote Similarity | 0.5907 | NPC476998 |
Remote Similarity | 0.5906 | NPC477533 |
Remote Similarity | 0.59 | NPC255800 |
Remote Similarity | 0.59 | NPC96584 |
Remote Similarity | 0.59 | NPC141053 |
Remote Similarity | 0.5898 | NPC64216 |
Remote Similarity | 0.5894 | NPC184680 |
Remote Similarity | 0.5891 | NPC110151 |
Remote Similarity | 0.5891 | NPC248903 |
Remote Similarity | 0.5891 | NPC471513 |
Remote Similarity | 0.5891 | NPC157931 |
Remote Similarity | 0.5889 | NPC133609 |
Remote Similarity | 0.5889 | NPC467439 |
Remote Similarity | 0.5887 | NPC81175 |
Remote Similarity | 0.5885 | NPC201508 |
Remote Similarity | 0.5885 | NPC67904 |
Remote Similarity | 0.5885 | NPC476999 |
Remote Similarity | 0.5882 | NPC473378 |
Remote Similarity | 0.5882 | NPC17305 |
Remote Similarity | 0.5882 | NPC473407 |
Remote Similarity | 0.5882 | NPC46259 |
Remote Similarity | 0.588 | NPC127996 |
Remote Similarity | 0.5878 | NPC295548 |
Remote Similarity | 0.5875 | NPC198401 |
Remote Similarity | 0.587 | NPC472538 |
Remote Similarity | 0.5869 | NPC476994 |
Remote Similarity | 0.5867 | NPC189079 |
Remote Similarity | 0.5867 | NPC85651 |
Remote Similarity | 0.5866 | NPC222046 |
Remote Similarity | 0.5865 | NPC39092 |
Remote Similarity | 0.5865 | NPC469452 |
Remote Similarity | 0.5863 | NPC5145 |
Remote Similarity | 0.5859 | NPC148124 |
Remote Similarity | 0.5859 | NPC233650 |
Remote Similarity | 0.5859 | NPC280272 |
Remote Similarity | 0.5857 | NPC471663 |
Remote Similarity | 0.5857 | NPC478074 |
Remote Similarity | 0.5853 | NPC26928 |
Remote Similarity | 0.5853 | NPC2497 |
Remote Similarity | 0.5853 | NPC103687 |
Remote Similarity | 0.5853 | NPC132631 |
Remote Similarity | 0.5851 | NPC162653 |
Remote Similarity | 0.5849 | NPC476258 |
Remote Similarity | 0.5849 | NPC304837 |
Remote Similarity | 0.5847 | NPC205926 |
Remote Similarity | 0.5847 | NPC287208 |
Remote Similarity | 0.5846 | NPC477397 |
Remote Similarity | 0.5846 | NPC329982 |
Remote Similarity | 0.5846 | NPC115595 |
Remote Similarity | 0.5843 | NPC318525 |
Remote Similarity | 0.5843 | NPC10653 |
Remote Similarity | 0.584 | NPC474059 |
Remote Similarity | 0.584 | NPC323752 |
Remote Similarity | 0.584 | NPC320968 |
TTD   | DAP001101 |
DrugBank   | DB01263 |
ChEMBL   | CHEMBL1397 |
IUPHAR/BPS   | |
PharmaGKB   | PA151958574 |
KEGG Drug   | D02555 |
PubChem CID   | |
ChEBI   | 64355 |
CAS Number   | 171228-49-2 |
Molecular Weight   | 700.33 |
ALogP   | -1.165 |
MLogP   | 3.99 |
XLogP   | 5.835 |
HDA   | 11 |
HBD   | 1 |
Rotatable Bonds   | 17 |
TPSA   | 111.79 |
RO5 Violation   | 3 |