Drug ID:   | NPD5937 |
Drug Name:   | Ivacaftor |
Molecular Formula:   | C24H28N2O3 |
Canonical SMILES:   | OC(=Nc1cc(O)c(cc1C(C)(C)C)C(C)(C)C)c1c[nH]c2c(c1=O)cccc2 |
Standard InCHI:   | InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29) |
Standard InCHIKey:   | PURKAOJPTOLRMP-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 | 0.8125 | NPC204867 |
Intermediate Similarity | 0.7965 | NPC144691 |
Intermediate Similarity | 0.7958 | NPC303214 |
Intermediate Similarity | 0.7838 | NPC298320 |
Intermediate Similarity | 0.7755 | NPC232600 |
Intermediate Similarity | 0.7749 | NPC203628 |
Intermediate Similarity | 0.7727 | NPC313112 |
Intermediate Similarity | 0.7727 | NPC301292 |
Intermediate Similarity | 0.7725 | NPC150308 |
Intermediate Similarity | 0.7673 | NPC23294 |
Intermediate Similarity | 0.7656 | NPC1820 |
Intermediate Similarity | 0.7638 | NPC133156 |
Intermediate Similarity | 0.7626 | NPC288759 |
Intermediate Similarity | 0.7624 | NPC303951 |
Intermediate Similarity | 0.759 | NPC170333 |
Intermediate Similarity | 0.7538 | NPC15987 |
Intermediate Similarity | 0.7525 | NPC86834 |
Intermediate Similarity | 0.7525 | NPC210828 |
Intermediate Similarity | 0.7486 | NPC299582 |
Intermediate Similarity | 0.7436 | NPC206109 |
Intermediate Similarity | 0.7436 | NPC114039 |
Intermediate Similarity | 0.7389 | NPC198160 |
Intermediate Similarity | 0.7387 | NPC241263 |
Intermediate Similarity | 0.7381 | NPC150239 |
Intermediate Similarity | 0.7366 | NPC474366 |
Intermediate Similarity | 0.7356 | NPC3207 |
Intermediate Similarity | 0.7327 | NPC134848 |
Intermediate Similarity | 0.7324 | NPC115588 |
Intermediate Similarity | 0.7316 | NPC274002 |
Intermediate Similarity | 0.7316 | NPC472331 |
Intermediate Similarity | 0.7316 | NPC126515 |
Intermediate Similarity | 0.7308 | NPC176113 |
Intermediate Similarity | 0.7296 | NPC22476 |
Intermediate Similarity | 0.7286 | NPC247803 |
Intermediate Similarity | 0.7273 | NPC330009 |
Intermediate Similarity | 0.7268 | NPC39679 |
Intermediate Similarity | 0.726 | NPC473187 |
Intermediate Similarity | 0.725 | NPC234933 |
Intermediate Similarity | 0.7245 | NPC5630 |
Intermediate Similarity | 0.7228 | NPC472330 |
Intermediate Similarity | 0.7228 | NPC472329 |
Intermediate Similarity | 0.722 | NPC212123 |
Intermediate Similarity | 0.722 | NPC183777 |
Intermediate Similarity | 0.7212 | NPC116178 |
Intermediate Similarity | 0.7195 | NPC151171 |
Intermediate Similarity | 0.7188 | NPC39822 |
Intermediate Similarity | 0.7177 | NPC321166 |
Intermediate Similarity | 0.7177 | NPC217903 |
Intermediate Similarity | 0.7176 | NPC316746 |
Intermediate Similarity | 0.7173 | NPC9475 |
Intermediate Similarity | 0.7163 | NPC218303 |
Intermediate Similarity | 0.7159 | NPC472241 |
Intermediate Similarity | 0.7157 | NPC474059 |
Intermediate Similarity | 0.715 | NPC220851 |
Intermediate Similarity | 0.7143 | NPC126676 |
Intermediate Similarity | 0.7143 | NPC469671 |
Intermediate Similarity | 0.7136 | NPC174760 |
Intermediate Similarity | 0.7129 | NPC317727 |
Intermediate Similarity | 0.7129 | NPC305542 |
Intermediate Similarity | 0.7128 | NPC94943 |
Intermediate Similarity | 0.7122 | NPC87714 |
Intermediate Similarity | 0.712 | NPC471743 |
Intermediate Similarity | 0.712 | NPC469428 |
Intermediate Similarity | 0.7111 | NPC300596 |
Intermediate Similarity | 0.7111 | NPC237649 |
Intermediate Similarity | 0.7103 | NPC198503 |
Intermediate Similarity | 0.7095 | NPC30749 |
Intermediate Similarity | 0.709 | NPC471778 |
Intermediate Similarity | 0.7087 | NPC477161 |
Intermediate Similarity | 0.7085 | NPC56170 |
Intermediate Similarity | 0.7081 | NPC87413 |
Intermediate Similarity | 0.7079 | NPC100863 |
Intermediate Similarity | 0.7079 | NPC306376 |
Intermediate Similarity | 0.7077 | NPC190007 |
Intermediate Similarity | 0.7053 | NPC478075 |
Intermediate Similarity | 0.7052 | NPC253476 |
Intermediate Similarity | 0.7048 | NPC119722 |
Intermediate Similarity | 0.7048 | NPC310211 |
Intermediate Similarity | 0.7048 | NPC308137 |
Intermediate Similarity | 0.7048 | NPC12344 |
Intermediate Similarity | 0.7043 | NPC27904 |
Intermediate Similarity | 0.7039 | NPC119569 |
Intermediate Similarity | 0.7039 | NPC472242 |
Intermediate Similarity | 0.7035 | NPC92803 |
Intermediate Similarity | 0.7033 | NPC25961 |
Intermediate Similarity | 0.7031 | NPC475607 |
Intermediate Similarity | 0.7026 | NPC470317 |
Intermediate Similarity | 0.7026 | NPC212535 |
Intermediate Similarity | 0.702 | NPC18890 |
Intermediate Similarity | 0.7005 | NPC199737 |
Intermediate Similarity | 0.7005 | NPC476231 |
Intermediate Similarity | 0.7004 | NPC469734 |
Intermediate Similarity | 0.7 | NPC295479 |
Intermediate Similarity | 0.7 | NPC220241 |
Intermediate Similarity | 0.7 | NPC9894 |
Remote Similarity | 0.6996 | NPC6786 |
Remote Similarity | 0.6995 | NPC474081 |
Remote Similarity | 0.6995 | NPC169402 |
Remote Similarity | 0.6983 | NPC473804 |
Remote Similarity | 0.6981 | NPC116238 |
Remote Similarity | 0.6979 | NPC475594 |
Remote Similarity | 0.6967 | NPC110182 |
Remote Similarity | 0.6966 | NPC301702 |
Remote Similarity | 0.696 | NPC208522 |
Remote Similarity | 0.6959 | NPC72980 |
Remote Similarity | 0.6952 | NPC93653 |
Remote Similarity | 0.6949 | NPC132385 |
Remote Similarity | 0.6949 | NPC472243 |
Remote Similarity | 0.6948 | NPC322064 |
Remote Similarity | 0.6946 | NPC473814 |
Remote Similarity | 0.6946 | NPC78767 |
Remote Similarity | 0.6944 | NPC7560 |
Remote Similarity | 0.6944 | NPC329830 |
Remote Similarity | 0.6931 | NPC230313 |
Remote Similarity | 0.6923 | NPC283810 |
Remote Similarity | 0.6923 | NPC175602 |
Remote Similarity | 0.6916 | NPC126556 |
Remote Similarity | 0.6911 | NPC257354 |
Remote Similarity | 0.6905 | NPC61038 |
Remote Similarity | 0.6904 | NPC471742 |
Remote Similarity | 0.6898 | NPC291359 |
Remote Similarity | 0.689 | NPC4687 |
Remote Similarity | 0.689 | NPC471155 |
Remote Similarity | 0.689 | NPC249583 |
Remote Similarity | 0.6884 | NPC206186 |
Remote Similarity | 0.6884 | NPC46561 |
Remote Similarity | 0.6884 | NPC264285 |
Remote Similarity | 0.6881 | NPC45850 |
Remote Similarity | 0.6875 | NPC474814 |
Remote Similarity | 0.6875 | NPC475147 |
Remote Similarity | 0.6875 | NPC112336 |
Remote Similarity | 0.6875 | NPC292265 |
Remote Similarity | 0.6875 | NPC318183 |
Remote Similarity | 0.6872 | NPC309845 |
Remote Similarity | 0.6872 | NPC474041 |
Remote Similarity | 0.6872 | NPC475761 |
Remote Similarity | 0.6869 | NPC470002 |
Remote Similarity | 0.6869 | NPC470001 |
Remote Similarity | 0.6869 | NPC469928 |
Remote Similarity | 0.6864 | NPC13249 |
Remote Similarity | 0.6863 | NPC70956 |
Remote Similarity | 0.6863 | NPC153042 |
Remote Similarity | 0.6863 | NPC74153 |
Remote Similarity | 0.6863 | NPC243834 |
Remote Similarity | 0.686 | NPC291535 |
Remote Similarity | 0.686 | NPC475085 |
Remote Similarity | 0.686 | NPC475112 |
Remote Similarity | 0.6858 | NPC41501 |
Remote Similarity | 0.6857 | NPC270241 |
Remote Similarity | 0.6847 | NPC243626 |
Remote Similarity | 0.6847 | NPC93390 |
Remote Similarity | 0.6847 | NPC276517 |
Remote Similarity | 0.6842 | NPC225400 |
Remote Similarity | 0.6842 | NPC471130 |
Remote Similarity | 0.6837 | NPC85613 |
Remote Similarity | 0.6837 | NPC27041 |
Remote Similarity | 0.6833 | NPC471762 |
Remote Similarity | 0.6825 | NPC88970 |
Remote Similarity | 0.6825 | NPC472121 |
Remote Similarity | 0.6821 | NPC127082 |
Remote Similarity | 0.682 | NPC276657 |
Remote Similarity | 0.6818 | NPC285254 |
Remote Similarity | 0.6816 | NPC313293 |
Remote Similarity | 0.6816 | NPC43477 |
Remote Similarity | 0.6816 | NPC49547 |
Remote Similarity | 0.681 | NPC472538 |
Remote Similarity | 0.681 | NPC470786 |
Remote Similarity | 0.6808 | NPC219087 |
Remote Similarity | 0.6806 | NPC134702 |
Remote Similarity | 0.6806 | NPC473041 |
Remote Similarity | 0.6806 | NPC182853 |
Remote Similarity | 0.6802 | NPC28368 |
Remote Similarity | 0.68 | NPC473815 |
Remote Similarity | 0.6797 | NPC63971 |
Remote Similarity | 0.6797 | NPC91868 |
Remote Similarity | 0.6796 | NPC297322 |
Remote Similarity | 0.6792 | NPC269449 |
Remote Similarity | 0.6789 | NPC189116 |
Remote Similarity | 0.6784 | NPC49184 |
Remote Similarity | 0.6776 | NPC207866 |
Remote Similarity | 0.6776 | NPC2672 |
Remote Similarity | 0.6773 | NPC179287 |
Remote Similarity | 0.6769 | NPC168153 |
Remote Similarity | 0.6761 | NPC220337 |
Remote Similarity | 0.6759 | NPC293151 |
Remote Similarity | 0.6757 | NPC194740 |
Remote Similarity | 0.6752 | NPC244543 |
Remote Similarity | 0.6751 | NPC5167 |
Remote Similarity | 0.6745 | NPC475133 |
Remote Similarity | 0.6745 | NPC477160 |
Remote Similarity | 0.6744 | NPC237740 |
Remote Similarity | 0.6744 | NPC298449 |
Remote Similarity | 0.6744 | NPC148391 |
Remote Similarity | 0.674 | NPC101350 |
Remote Similarity | 0.6729 | NPC127996 |
Remote Similarity | 0.6724 | NPC270515 |
Remote Similarity | 0.672 | NPC103250 |
Remote Similarity | 0.6719 | NPC19555 |
Remote Similarity | 0.6716 | NPC46580 |
Remote Similarity | 0.6716 | NPC473821 |
TTD   | DNAP001684 |
DrugBank   | DB08820 |
ChEMBL   | CHEMBL2010601 |
IUPHAR/BPS   | 4342 |
PharmaGKB   | PA165950341 |
KEGG Drug   | D09916 |
PubChem CID   | 16220172 |
ChEBI   | 66901 |
CAS Number   | 873054-44-5 |
Molecular Weight   | 392.21 |
ALogP   | 1.6375 |
MLogP   | 3.55 |
XLogP   | 7.776 |
HDA   | 4 |
HBD   | 3 |
Rotatable Bonds   | 12 |
TPSA   | 81.92 |
RO5 Violation   | 1 |