Drug ID:   | NPD5914 |
Drug Name:   | Iloperidone |
Molecular Formula:   | C24H27FN2O4 |
Canonical SMILES:   | COc1cc(ccc1OCCCN1CCC(CC1)c1noc2c1ccc(c2)F)C(=O)C |
Standard InCHI:   | InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3 |
Standard InCHIKey:   | XMXHEBAFVSFQEX-UHFFFAOYSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | TTD; ChEMBL; IUPHAR/BPS |
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 | 0.7407 | NPC146976 |
Intermediate Similarity | 0.7361 | NPC236668 |
Intermediate Similarity | 0.7182 | NPC313327 |
Intermediate Similarity | 0.7168 | NPC246381 |
Intermediate Similarity | 0.7155 | NPC119134 |
Intermediate Similarity | 0.7137 | NPC24019 |
Intermediate Similarity | 0.7129 | NPC85613 |
Intermediate Similarity | 0.7119 | NPC270515 |
Intermediate Similarity | 0.7118 | NPC22481 |
Intermediate Similarity | 0.7118 | NPC329631 |
Intermediate Similarity | 0.7098 | NPC210434 |
Intermediate Similarity | 0.707 | NPC268077 |
Intermediate Similarity | 0.7056 | NPC153631 |
Intermediate Similarity | 0.7047 | NPC58661 |
Intermediate Similarity | 0.7026 | NPC189903 |
Intermediate Similarity | 0.7026 | NPC182907 |
Remote Similarity | 0.6995 | NPC207721 |
Remote Similarity | 0.6987 | NPC278525 |
Remote Similarity | 0.6983 | NPC108342 |
Remote Similarity | 0.698 | NPC303581 |
Remote Similarity | 0.698 | NPC67978 |
Remote Similarity | 0.6948 | NPC71124 |
Remote Similarity | 0.6944 | NPC207971 |
Remote Similarity | 0.6943 | NPC478189 |
Remote Similarity | 0.694 | NPC90875 |
Remote Similarity | 0.6912 | NPC308267 |
Remote Similarity | 0.6901 | NPC303374 |
Remote Similarity | 0.6901 | NPC470021 |
Remote Similarity | 0.6883 | NPC88923 |
Remote Similarity | 0.6883 | NPC100734 |
Remote Similarity | 0.6883 | NPC315634 |
Remote Similarity | 0.688 | NPC470022 |
Remote Similarity | 0.6878 | NPC5167 |
Remote Similarity | 0.6875 | NPC204385 |
Remote Similarity | 0.6869 | NPC193906 |
Remote Similarity | 0.6869 | NPC23080 |
Remote Similarity | 0.6867 | NPC253675 |
Remote Similarity | 0.6859 | NPC469978 |
Remote Similarity | 0.6857 | NPC191489 |
Remote Similarity | 0.6853 | NPC233334 |
Remote Similarity | 0.6851 | NPC166722 |
Remote Similarity | 0.6849 | NPC124313 |
Remote Similarity | 0.6847 | NPC264176 |
Remote Similarity | 0.6847 | NPC312872 |
Remote Similarity | 0.6837 | NPC5374 |
Remote Similarity | 0.6835 | NPC207283 |
Remote Similarity | 0.6835 | NPC84164 |
Remote Similarity | 0.683 | NPC470002 |
Remote Similarity | 0.683 | NPC470001 |
Remote Similarity | 0.682 | NPC107123 |
Remote Similarity | 0.6814 | NPC227683 |
Remote Similarity | 0.6812 | NPC27887 |
Remote Similarity | 0.6812 | NPC471615 |
Remote Similarity | 0.6804 | NPC469539 |
Remote Similarity | 0.6804 | NPC469540 |
Remote Similarity | 0.6802 | NPC295479 |
Remote Similarity | 0.6802 | NPC220241 |
Remote Similarity | 0.6796 | NPC35680 |
Remote Similarity | 0.6796 | NPC283810 |
Remote Similarity | 0.6794 | NPC116007 |
Remote Similarity | 0.6793 | NPC210296 |
Remote Similarity | 0.6787 | NPC471561 |
Remote Similarity | 0.678 | NPC329992 |
Remote Similarity | 0.6774 | NPC31930 |
Remote Similarity | 0.6774 | NPC132385 |
Remote Similarity | 0.6771 | NPC116178 |
Remote Similarity | 0.677 | NPC87560 |
Remote Similarity | 0.677 | NPC195120 |
Remote Similarity | 0.6763 | NPC121400 |
Remote Similarity | 0.6761 | NPC254957 |
Remote Similarity | 0.6758 | NPC36229 |
Remote Similarity | 0.6758 | NPC16452 |
Remote Similarity | 0.6758 | NPC476581 |
Remote Similarity | 0.6757 | NPC470020 |
Remote Similarity | 0.6753 | NPC478078 |
Remote Similarity | 0.675 | NPC26353 |
Remote Similarity | 0.6741 | NPC268223 |
Remote Similarity | 0.6741 | NPC321166 |
Remote Similarity | 0.6741 | NPC217903 |
Remote Similarity | 0.6738 | NPC217176 |
Remote Similarity | 0.6736 | NPC15406 |
Remote Similarity | 0.6733 | NPC35345 |
Remote Similarity | 0.6726 | NPC186569 |
Remote Similarity | 0.6726 | NPC61731 |
Remote Similarity | 0.6726 | NPC471532 |
Remote Similarity | 0.6724 | NPC66777 |
Remote Similarity | 0.6724 | NPC471762 |
Remote Similarity | 0.6718 | NPC470088 |
Remote Similarity | 0.6716 | NPC86469 |
Remote Similarity | 0.6715 | NPC222524 |
Remote Similarity | 0.6714 | NPC195268 |
Remote Similarity | 0.6714 | NPC133140 |
Remote Similarity | 0.6713 | NPC17677 |
Remote Similarity | 0.6712 | NPC41216 |
Remote Similarity | 0.6711 | NPC469439 |
Remote Similarity | 0.6711 | NPC148391 |
Remote Similarity | 0.6711 | NPC323969 |
Remote Similarity | 0.6708 | NPC183537 |
Remote Similarity | 0.6698 | NPC470023 |
Remote Similarity | 0.6698 | NPC477258 |
Remote Similarity | 0.6697 | NPC16249 |
Remote Similarity | 0.6697 | NPC308943 |
Remote Similarity | 0.6697 | NPC198160 |
Remote Similarity | 0.6696 | NPC296482 |
Remote Similarity | 0.6696 | NPC53069 |
Remote Similarity | 0.6696 | NPC202768 |
Remote Similarity | 0.6695 | NPC470017 |
Remote Similarity | 0.6683 | NPC476443 |
Remote Similarity | 0.6683 | NPC133817 |
Remote Similarity | 0.6683 | NPC206201 |
Remote Similarity | 0.6682 | NPC163829 |
Remote Similarity | 0.6682 | NPC38961 |
Remote Similarity | 0.6681 | NPC198503 |
Remote Similarity | 0.6681 | NPC13249 |
Remote Similarity | 0.668 | NPC284685 |
Remote Similarity | 0.6667 | NPC114468 |
Remote Similarity | 0.6667 | NPC203373 |
Remote Similarity | 0.6667 | NPC318068 |
Remote Similarity | 0.6667 | NPC134637 |
Remote Similarity | 0.6667 | NPC90185 |
Remote Similarity | 0.6667 | NPC153644 |
Remote Similarity | 0.6667 | NPC227361 |
Remote Similarity | 0.6667 | NPC188400 |
Remote Similarity | 0.6667 | NPC124658 |
Remote Similarity | 0.6653 | NPC1608 |
Remote Similarity | 0.6651 | NPC169387 |
Remote Similarity | 0.6651 | NPC477259 |
Remote Similarity | 0.665 | NPC93653 |
Remote Similarity | 0.6639 | NPC77878 |
Remote Similarity | 0.6638 | NPC157983 |
Remote Similarity | 0.6638 | NPC472099 |
Remote Similarity | 0.6638 | NPC118154 |
Remote Similarity | 0.6638 | NPC471004 |
Remote Similarity | 0.6638 | NPC476436 |
Remote Similarity | 0.6637 | NPC2905 |
Remote Similarity | 0.6637 | NPC55470 |
Remote Similarity | 0.6636 | NPC234933 |
Remote Similarity | 0.6635 | NPC83511 |
Remote Similarity | 0.6634 | NPC299582 |
Remote Similarity | 0.6623 | NPC322482 |
Remote Similarity | 0.6623 | NPC134702 |
Remote Similarity | 0.6623 | NPC182853 |
Remote Similarity | 0.6622 | NPC472098 |
Remote Similarity | 0.6619 | NPC473562 |
Remote Similarity | 0.6618 | NPC474858 |
Remote Similarity | 0.6613 | NPC129897 |
Remote Similarity | 0.661 | NPC172222 |
Remote Similarity | 0.6609 | NPC7560 |
Remote Similarity | 0.6609 | NPC74575 |
Remote Similarity | 0.6609 | NPC157931 |
Remote Similarity | 0.6609 | NPC257851 |
Remote Similarity | 0.6609 | NPC76478 |
Remote Similarity | 0.6608 | NPC471531 |
Remote Similarity | 0.6608 | NPC148183 |
Remote Similarity | 0.6608 | NPC152768 |
Remote Similarity | 0.6607 | NPC124086 |
Remote Similarity | 0.6607 | NPC290689 |
Remote Similarity | 0.6607 | NPC471304 |
Remote Similarity | 0.6604 | NPC214629 |
Remote Similarity | 0.6598 | NPC51854 |
Remote Similarity | 0.6596 | NPC476999 |
Remote Similarity | 0.6595 | NPC21638 |
Remote Similarity | 0.6594 | NPC256422 |
Remote Similarity | 0.6593 | NPC30749 |
Remote Similarity | 0.6592 | NPC100573 |
Remote Similarity | 0.6592 | NPC207873 |
Remote Similarity | 0.6589 | NPC1820 |
Remote Similarity | 0.6586 | NPC473833 |
Remote Similarity | 0.6585 | NPC284842 |
Remote Similarity | 0.6582 | NPC208898 |
Remote Similarity | 0.6582 | NPC34770 |
Remote Similarity | 0.6578 | NPC220337 |
Remote Similarity | 0.6575 | NPC477019 |
Remote Similarity | 0.6573 | NPC474009 |
Remote Similarity | 0.6573 | NPC162694 |
Remote Similarity | 0.6573 | NPC471650 |
Remote Similarity | 0.6571 | NPC473188 |
Remote Similarity | 0.6569 | NPC101350 |
Remote Similarity | 0.6568 | NPC49547 |
Remote Similarity | 0.6566 | NPC119669 |
Remote Similarity | 0.6564 | NPC16066 |
Remote Similarity | 0.6562 | NPC85661 |
Remote Similarity | 0.6559 | NPC478045 |
Remote Similarity | 0.6559 | NPC53255 |
Remote Similarity | 0.6559 | NPC85879 |
Remote Similarity | 0.6559 | NPC475301 |
Remote Similarity | 0.6559 | NPC326930 |
Remote Similarity | 0.6557 | NPC475566 |
Remote Similarity | 0.6557 | NPC9729 |
Remote Similarity | 0.6556 | NPC166712 |
Remote Similarity | 0.6552 | NPC94842 |
Remote Similarity | 0.6552 | NPC122436 |
Remote Similarity | 0.655 | NPC60211 |
Remote Similarity | 0.655 | NPC473041 |
Remote Similarity | 0.6549 | NPC305542 |
Remote Similarity | 0.6549 | NPC171409 |
Remote Similarity | 0.6549 | NPC112206 |
Remote Similarity | 0.6549 | NPC96405 |
Remote Similarity | 0.6549 | NPC10732 |
Remote Similarity | 0.6549 | NPC202605 |
TTD   | DCL000843 |
DrugBank   | DB04946 |
ChEMBL   | CHEMBL14376 |
IUPHAR/BPS   | 87 |
PharmaGKB   | PA161199368 |
KEGG Drug   | D02666 |
PubChem CID   | 71360 |
ChEBI   | 65173 |
CAS Number   | 133454-47-4 |
Molecular Weight   | 426.20 |
ALogP   | -1.2447 |
MLogP   | 3.33 |
XLogP   | 4.172 |
HDA   | 2 |
HBD   | 0 |
Rotatable Bonds   | 11 |
TPSA   | 64.8 |
RO5 Violation   | 0 |