Drug ID:   | NPD4539 |
Drug Name:   | ioflubenzamide (131I) |
Molecular Formula:   | C21H25FIN3O3 |
Canonical SMILES:   | CCN(CCN=C(c1cc([131I])c(cc1OC)NC(=O)c1ccc(cc1)F)O)CC |
Standard InCHI:   | InChI=1S/C21H25FIN3O3/c1-4-26(5-2)11-10-24-21(28)16-12-17(23)18(13-19(16)29-3)25-20(27)14-6-8-15(22)9-7-14/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,24,28)(H,25,27)/i23+4 |
Standard InCHIKey:   | UPRRZQGAQRAODM-AWUWEVMDSA-N |
Max Developmental Stage:   | Phase 1 |
Max Developmental Stage Source:   | TTD |
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 | 0.7622 | NPC73280 |
Intermediate Similarity | 0.75 | NPC9475 |
Intermediate Similarity | 0.7351 | NPC299582 |
Intermediate Similarity | 0.731 | NPC114039 |
Intermediate Similarity | 0.731 | NPC206109 |
Intermediate Similarity | 0.7259 | NPC1820 |
Intermediate Similarity | 0.7189 | NPC194740 |
Intermediate Similarity | 0.7183 | NPC174760 |
Intermediate Similarity | 0.7183 | NPC150239 |
Intermediate Similarity | 0.7172 | NPC28510 |
Intermediate Similarity | 0.7171 | NPC301292 |
Intermediate Similarity | 0.7171 | NPC313112 |
Intermediate Similarity | 0.7129 | NPC87413 |
Intermediate Similarity | 0.7121 | NPC474059 |
Intermediate Similarity | 0.7113 | NPC28368 |
Intermediate Similarity | 0.7112 | NPC204867 |
Intermediate Similarity | 0.7089 | NPC303658 |
Intermediate Similarity | 0.7089 | NPC247803 |
Intermediate Similarity | 0.7073 | NPC15987 |
Intermediate Similarity | 0.7073 | NPC288759 |
Intermediate Similarity | 0.7042 | NPC169402 |
Intermediate Similarity | 0.7039 | NPC473460 |
Intermediate Similarity | 0.7035 | NPC174629 |
Intermediate Similarity | 0.7032 | NPC471762 |
Intermediate Similarity | 0.7028 | NPC116238 |
Intermediate Similarity | 0.7024 | NPC232600 |
Intermediate Similarity | 0.7019 | NPC198160 |
Intermediate Similarity | 0.701 | NPC241263 |
Intermediate Similarity | 0.7005 | NPC473422 |
Remote Similarity | 0.6995 | NPC152768 |
Remote Similarity | 0.6995 | NPC148183 |
Remote Similarity | 0.6995 | NPC3207 |
Remote Similarity | 0.698 | NPC198401 |
Remote Similarity | 0.697 | NPC150308 |
Remote Similarity | 0.6968 | NPC199737 |
Remote Similarity | 0.6965 | NPC204970 |
Remote Similarity | 0.6961 | NPC100863 |
Remote Similarity | 0.6961 | NPC234933 |
Remote Similarity | 0.6955 | NPC66777 |
Remote Similarity | 0.6946 | NPC303214 |
Remote Similarity | 0.6938 | NPC4687 |
Remote Similarity | 0.6938 | NPC249583 |
Remote Similarity | 0.6934 | NPC308137 |
Remote Similarity | 0.6934 | NPC310211 |
Remote Similarity | 0.6919 | NPC474366 |
Remote Similarity | 0.6915 | NPC22476 |
Remote Similarity | 0.6915 | NPC93653 |
Remote Similarity | 0.6914 | NPC266425 |
Remote Similarity | 0.6905 | NPC39679 |
Remote Similarity | 0.6904 | NPC314659 |
Remote Similarity | 0.6888 | NPC298320 |
Remote Similarity | 0.6888 | NPC70092 |
Remote Similarity | 0.6884 | NPC305984 |
Remote Similarity | 0.6875 | NPC471778 |
Remote Similarity | 0.6868 | NPC9373 |
Remote Similarity | 0.6866 | NPC128115 |
Remote Similarity | 0.6859 | NPC471652 |
Remote Similarity | 0.6857 | NPC212123 |
Remote Similarity | 0.6854 | NPC116178 |
Remote Similarity | 0.6853 | NPC270301 |
Remote Similarity | 0.6853 | NPC197335 |
Remote Similarity | 0.6853 | NPC288305 |
Remote Similarity | 0.6848 | NPC144691 |
Remote Similarity | 0.6835 | NPC198503 |
Remote Similarity | 0.6833 | NPC301702 |
Remote Similarity | 0.6832 | NPC92803 |
Remote Similarity | 0.6832 | NPC203628 |
Remote Similarity | 0.6829 | NPC243834 |
Remote Similarity | 0.6829 | NPC70956 |
Remote Similarity | 0.6825 | NPC100573 |
Remote Similarity | 0.6825 | NPC207873 |
Remote Similarity | 0.6822 | NPC217903 |
Remote Similarity | 0.6822 | NPC321166 |
Remote Similarity | 0.6818 | NPC115588 |
Remote Similarity | 0.6818 | NPC122886 |
Remote Similarity | 0.6816 | NPC18890 |
Remote Similarity | 0.6816 | NPC242933 |
Remote Similarity | 0.6814 | NPC230313 |
Remote Similarity | 0.6814 | NPC243626 |
Remote Similarity | 0.6808 | NPC295479 |
Remote Similarity | 0.6808 | NPC220241 |
Remote Similarity | 0.6808 | NPC23294 |
Remote Similarity | 0.6806 | NPC471130 |
Remote Similarity | 0.6791 | NPC50562 |
Remote Similarity | 0.6789 | NPC88970 |
Remote Similarity | 0.6777 | NPC478075 |
Remote Similarity | 0.6777 | NPC16249 |
Remote Similarity | 0.6774 | NPC46561 |
Remote Similarity | 0.677 | NPC473187 |
Remote Similarity | 0.6762 | NPC87714 |
Remote Similarity | 0.6761 | NPC25961 |
Remote Similarity | 0.6761 | NPC303951 |
Remote Similarity | 0.676 | NPC471316 |
Remote Similarity | 0.6757 | NPC157931 |
Remote Similarity | 0.6754 | NPC189116 |
Remote Similarity | 0.6753 | NPC471648 |
Remote Similarity | 0.6753 | NPC112336 |
Remote Similarity | 0.6753 | NPC474814 |
Remote Similarity | 0.675 | NPC473007 |
Remote Similarity | 0.6749 | NPC475411 |
Remote Similarity | 0.6746 | NPC295898 |
Remote Similarity | 0.6742 | NPC179287 |
Remote Similarity | 0.674 | NPC472241 |
Remote Similarity | 0.6728 | NPC126556 |
Remote Similarity | 0.6722 | NPC472243 |
Remote Similarity | 0.6716 | NPC87391 |
Remote Similarity | 0.6714 | NPC41216 |
Remote Similarity | 0.6713 | NPC298449 |
Remote Similarity | 0.6713 | NPC176113 |
Remote Similarity | 0.6711 | NPC151171 |
Remote Similarity | 0.6702 | NPC133470 |
Remote Similarity | 0.6702 | NPC289776 |
Remote Similarity | 0.6702 | NPC191863 |
Remote Similarity | 0.6701 | NPC127082 |
Remote Similarity | 0.67 | NPC283207 |
Remote Similarity | 0.6697 | NPC473041 |
Remote Similarity | 0.6683 | NPC471825 |
Remote Similarity | 0.6682 | NPC163829 |
Remote Similarity | 0.6682 | NPC14339 |
Remote Similarity | 0.6667 | NPC30749 |
Remote Similarity | 0.6667 | NPC86834 |
Remote Similarity | 0.6667 | NPC292143 |
Remote Similarity | 0.6667 | NPC210828 |
Remote Similarity | 0.6667 | NPC168209 |
Remote Similarity | 0.6667 | NPC6786 |
Remote Similarity | 0.6667 | NPC139506 |
Remote Similarity | 0.6652 | NPC220851 |
Remote Similarity | 0.6651 | NPC477161 |
Remote Similarity | 0.6651 | NPC300156 |
Remote Similarity | 0.6651 | NPC158551 |
Remote Similarity | 0.6651 | NPC45190 |
Remote Similarity | 0.665 | NPC473432 |
Remote Similarity | 0.665 | NPC99723 |
Remote Similarity | 0.665 | NPC471743 |
Remote Similarity | 0.6648 | NPC314098 |
Remote Similarity | 0.6638 | NPC470784 |
Remote Similarity | 0.6638 | NPC67401 |
Remote Similarity | 0.6636 | NPC323969 |
Remote Similarity | 0.6636 | NPC477160 |
Remote Similarity | 0.6636 | NPC471561 |
Remote Similarity | 0.6636 | NPC174672 |
Remote Similarity | 0.6635 | NPC71124 |
Remote Similarity | 0.6634 | NPC473004 |
Remote Similarity | 0.6633 | NPC39822 |
Remote Similarity | 0.663 | NPC472242 |
Remote Similarity | 0.6622 | NPC122436 |
Remote Similarity | 0.6621 | NPC184408 |
Remote Similarity | 0.6621 | NPC134702 |
Remote Similarity | 0.6621 | NPC182853 |
Remote Similarity | 0.662 | NPC119722 |
Remote Similarity | 0.662 | NPC321428 |
Remote Similarity | 0.662 | NPC222561 |
Remote Similarity | 0.662 | NPC264176 |
Remote Similarity | 0.662 | NPC305542 |
Remote Similarity | 0.6618 | NPC473008 |
Remote Similarity | 0.6618 | NPC473569 |
Remote Similarity | 0.6617 | NPC471742 |
Remote Similarity | 0.6612 | NPC308197 |
Remote Similarity | 0.6607 | NPC187145 |
Remote Similarity | 0.6606 | NPC7560 |
Remote Similarity | 0.6606 | NPC329830 |
Remote Similarity | 0.6597 | NPC301163 |
Remote Similarity | 0.6594 | NPC184680 |
Remote Similarity | 0.6592 | NPC97746 |
Remote Similarity | 0.6592 | NPC21638 |
Remote Similarity | 0.6591 | NPC208084 |
Remote Similarity | 0.659 | NPC250448 |
Remote Similarity | 0.6589 | NPC90185 |
Remote Similarity | 0.6588 | NPC291535 |
Remote Similarity | 0.6588 | NPC475085 |
Remote Similarity | 0.6588 | NPC475112 |
Remote Similarity | 0.6587 | NPC316282 |
Remote Similarity | 0.6579 | NPC315257 |
Remote Similarity | 0.6575 | NPC319645 |
Remote Similarity | 0.6574 | NPC471532 |
Remote Similarity | 0.6574 | NPC218303 |
Remote Similarity | 0.6573 | NPC472286 |
Remote Similarity | 0.6573 | NPC472287 |
Remote Similarity | 0.6565 | NPC101350 |
Remote Similarity | 0.6565 | NPC470785 |
Remote Similarity | 0.6564 | NPC470971 |
Remote Similarity | 0.6562 | NPC27904 |
Remote Similarity | 0.6561 | NPC472099 |
Remote Similarity | 0.656 | NPC148391 |
Remote Similarity | 0.6552 | NPC262725 |
Remote Similarity | 0.655 | NPC5167 |
Remote Similarity | 0.655 | NPC85613 |
Remote Similarity | 0.655 | NPC283810 |
Remote Similarity | 0.6545 | NPC287757 |
Remote Similarity | 0.6545 | NPC319320 |
Remote Similarity | 0.6544 | NPC470481 |
Remote Similarity | 0.6544 | NPC470482 |
Remote Similarity | 0.6542 | NPC270918 |
Remote Similarity | 0.6542 | NPC308943 |
Remote Similarity | 0.6542 | NPC193777 |
Remote Similarity | 0.6537 | NPC5630 |
Remote Similarity | 0.6532 | NPC280799 |
Remote Similarity | 0.6532 | NPC60621 |
Remote Similarity | 0.6532 | NPC118189 |
Remote Similarity | 0.653 | NPC330009 |
TTD   | DIB004244 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 513.09 |
ALogP   | 1.6492 |
MLogP   | 2.89 |
XLogP   | 4.448 |
HDA   | 5 |
HBD   | 2 |
Rotatable Bonds   | 16 |
TPSA   | 74.16 |
RO5 Violation   | 0 |