Drug ID:   | NPD5901 |
Drug Name:   | carmoxirole |
Molecular Formula:   | C24H26N2O2 |
Canonical SMILES:   | OC(=O)c1ccc2c(c1)c(CCCCN1CCC(=CC1)c1ccccc1)c[nH]2 |
Standard InCHI:   | InChI=1S/C24H26N2O2/c27-24(28)20-9-10-23-22(16-20)21(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,25H,4-5,8,12-15H2,(H,27,28) |
Standard InCHIKey:   | AFSOIHMEOKEZJF-UHFFFAOYSA-N |
Max Developmental Stage:   | Discontinued |
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 |
---|---|---|
High Similarity | 0.9282 | NPC83111 |
High Similarity | 0.868 | NPC82370 |
High Similarity | 0.8556 | NPC278434 |
High Similarity | 0.8525 | NPC111275 |
High Similarity | 0.8505 | NPC471944 |
High Similarity | 0.8503 | NPC160381 |
Intermediate Similarity | 0.8482 | NPC202812 |
Intermediate Similarity | 0.8446 | NPC131887 |
Intermediate Similarity | 0.8398 | NPC229893 |
Intermediate Similarity | 0.8398 | NPC78020 |
Intermediate Similarity | 0.8351 | NPC67288 |
Intermediate Similarity | 0.8316 | NPC321708 |
Intermediate Similarity | 0.8315 | NPC203468 |
Intermediate Similarity | 0.8315 | NPC110500 |
Intermediate Similarity | 0.8315 | NPC149155 |
Intermediate Similarity | 0.8299 | NPC227582 |
Intermediate Similarity | 0.828 | NPC55772 |
Intermediate Similarity | 0.828 | NPC213468 |
Intermediate Similarity | 0.8274 | NPC57398 |
Intermediate Similarity | 0.827 | NPC267885 |
Intermediate Similarity | 0.8265 | NPC213308 |
Intermediate Similarity | 0.8235 | NPC36405 |
Intermediate Similarity | 0.8197 | NPC63751 |
Intermediate Similarity | 0.8195 | NPC472285 |
Intermediate Similarity | 0.8182 | NPC476818 |
Intermediate Similarity | 0.8182 | NPC248041 |
Intermediate Similarity | 0.8182 | NPC283219 |
Intermediate Similarity | 0.8182 | NPC126709 |
Intermediate Similarity | 0.8173 | NPC252338 |
Intermediate Similarity | 0.8163 | NPC474916 |
Intermediate Similarity | 0.8135 | NPC138370 |
Intermediate Similarity | 0.8128 | NPC84827 |
Intermediate Similarity | 0.8128 | NPC14113 |
Intermediate Similarity | 0.8128 | NPC145885 |
Intermediate Similarity | 0.8115 | NPC62749 |
Intermediate Similarity | 0.8115 | NPC235684 |
Intermediate Similarity | 0.8115 | NPC315555 |
Intermediate Similarity | 0.8112 | NPC141454 |
Intermediate Similarity | 0.8088 | NPC118940 |
Intermediate Similarity | 0.8083 | NPC154339 |
Intermediate Similarity | 0.8081 | NPC315491 |
Intermediate Similarity | 0.8081 | NPC45459 |
Intermediate Similarity | 0.8077 | NPC276657 |
Intermediate Similarity | 0.8069 | NPC39679 |
Intermediate Similarity | 0.8039 | NPC72956 |
Intermediate Similarity | 0.8 | NPC6865 |
Intermediate Similarity | 0.8 | NPC153980 |
Intermediate Similarity | 0.8 | NPC71037 |
Intermediate Similarity | 0.7981 | NPC264285 |
Intermediate Similarity | 0.797 | NPC175602 |
Intermediate Similarity | 0.7959 | NPC267343 |
Intermediate Similarity | 0.7951 | NPC87413 |
Intermediate Similarity | 0.7946 | NPC49954 |
Intermediate Similarity | 0.7946 | NPC474561 |
Intermediate Similarity | 0.7941 | NPC61038 |
Intermediate Similarity | 0.794 | NPC74413 |
Intermediate Similarity | 0.7937 | NPC59269 |
Intermediate Similarity | 0.7935 | NPC194640 |
Intermediate Similarity | 0.7929 | NPC156704 |
Intermediate Similarity | 0.7923 | NPC131718 |
Intermediate Similarity | 0.7923 | NPC279918 |
Intermediate Similarity | 0.7913 | NPC471194 |
Intermediate Similarity | 0.7913 | NPC471193 |
Intermediate Similarity | 0.791 | NPC476073 |
Intermediate Similarity | 0.791 | NPC260900 |
Intermediate Similarity | 0.7902 | NPC303951 |
Intermediate Similarity | 0.789 | NPC15801 |
Intermediate Similarity | 0.7887 | NPC17059 |
Intermediate Similarity | 0.7885 | NPC471192 |
Intermediate Similarity | 0.788 | NPC282231 |
Intermediate Similarity | 0.7871 | NPC165599 |
Intermediate Similarity | 0.7864 | NPC9894 |
Intermediate Similarity | 0.7864 | NPC23294 |
Intermediate Similarity | 0.7846 | NPC221873 |
Intermediate Similarity | 0.7843 | NPC183777 |
Intermediate Similarity | 0.7843 | NPC88008 |
Intermediate Similarity | 0.7842 | NPC15573 |
Intermediate Similarity | 0.7842 | NPC217372 |
Intermediate Similarity | 0.7842 | NPC183662 |
Intermediate Similarity | 0.7839 | NPC74153 |
Intermediate Similarity | 0.7837 | NPC118228 |
Intermediate Similarity | 0.783 | NPC16352 |
Intermediate Similarity | 0.7828 | NPC276517 |
Intermediate Similarity | 0.7828 | NPC19692 |
Intermediate Similarity | 0.7828 | NPC220151 |
Intermediate Similarity | 0.7826 | NPC219087 |
Intermediate Similarity | 0.7824 | NPC228835 |
Intermediate Similarity | 0.7817 | NPC99666 |
Intermediate Similarity | 0.7816 | NPC309845 |
Intermediate Similarity | 0.7806 | NPC314333 |
Intermediate Similarity | 0.7806 | NPC329858 |
Intermediate Similarity | 0.7805 | NPC171787 |
Intermediate Similarity | 0.7805 | NPC86834 |
Intermediate Similarity | 0.7805 | NPC210828 |
Intermediate Similarity | 0.7801 | NPC219336 |
Intermediate Similarity | 0.78 | NPC306376 |
Intermediate Similarity | 0.7799 | NPC3207 |
Intermediate Similarity | 0.7794 | NPC300156 |
Intermediate Similarity | 0.7788 | NPC207866 |
Intermediate Similarity | 0.7788 | NPC471536 |
Intermediate Similarity | 0.7788 | NPC31700 |
Intermediate Similarity | 0.7784 | NPC15102 |
Intermediate Similarity | 0.7773 | NPC74360 |
Intermediate Similarity | 0.7772 | NPC300183 |
Intermediate Similarity | 0.7763 | NPC477549 |
Intermediate Similarity | 0.7762 | NPC27041 |
Intermediate Similarity | 0.7756 | NPC283117 |
Intermediate Similarity | 0.7756 | NPC244741 |
Intermediate Similarity | 0.7756 | NPC4687 |
Intermediate Similarity | 0.7754 | NPC54988 |
Intermediate Similarity | 0.7751 | NPC478157 |
Intermediate Similarity | 0.7751 | NPC474412 |
Intermediate Similarity | 0.775 | NPC262898 |
Intermediate Similarity | 0.7749 | NPC284775 |
Intermediate Similarity | 0.7742 | NPC267853 |
Intermediate Similarity | 0.7742 | NPC102423 |
Intermediate Similarity | 0.774 | NPC207020 |
Intermediate Similarity | 0.774 | NPC110182 |
Intermediate Similarity | 0.7734 | NPC476874 |
Intermediate Similarity | 0.7727 | NPC472292 |
Intermediate Similarity | 0.7725 | NPC184408 |
Intermediate Similarity | 0.7725 | NPC6982 |
Intermediate Similarity | 0.7721 | NPC319232 |
Intermediate Similarity | 0.7721 | NPC24370 |
Intermediate Similarity | 0.7718 | NPC266249 |
Intermediate Similarity | 0.7717 | NPC316411 |
Intermediate Similarity | 0.7716 | NPC95783 |
Intermediate Similarity | 0.7714 | NPC469928 |
Intermediate Similarity | 0.7714 | NPC330009 |
Intermediate Similarity | 0.771 | NPC51388 |
Intermediate Similarity | 0.7708 | NPC11126 |
Intermediate Similarity | 0.7706 | NPC244897 |
Intermediate Similarity | 0.7706 | NPC207686 |
Intermediate Similarity | 0.77 | NPC179701 |
Intermediate Similarity | 0.77 | NPC11445 |
Intermediate Similarity | 0.77 | NPC472293 |
Intermediate Similarity | 0.7696 | NPC98715 |
Intermediate Similarity | 0.7692 | NPC294375 |
Intermediate Similarity | 0.7692 | NPC280290 |
Intermediate Similarity | 0.7688 | NPC16667 |
Intermediate Similarity | 0.7688 | NPC88315 |
Intermediate Similarity | 0.7688 | NPC473821 |
Intermediate Similarity | 0.7681 | NPC478158 |
Intermediate Similarity | 0.7681 | NPC271862 |
Intermediate Similarity | 0.7677 | NPC476460 |
Intermediate Similarity | 0.7676 | NPC230869 |
Intermediate Similarity | 0.7672 | NPC194411 |
Intermediate Similarity | 0.767 | NPC270918 |
Intermediate Similarity | 0.7665 | NPC63199 |
Intermediate Similarity | 0.7665 | NPC111602 |
Intermediate Similarity | 0.7665 | NPC175474 |
Intermediate Similarity | 0.7665 | NPC102338 |
Intermediate Similarity | 0.7665 | NPC196251 |
Intermediate Similarity | 0.7663 | NPC141353 |
Intermediate Similarity | 0.7662 | NPC78767 |
Intermediate Similarity | 0.7662 | NPC473814 |
Intermediate Similarity | 0.7661 | NPC315062 |
Intermediate Similarity | 0.766 | NPC160105 |
Intermediate Similarity | 0.7656 | NPC248454 |
Intermediate Similarity | 0.7653 | NPC171171 |
Intermediate Similarity | 0.7653 | NPC94752 |
Intermediate Similarity | 0.7653 | NPC174760 |
Intermediate Similarity | 0.765 | NPC25008 |
Intermediate Similarity | 0.765 | NPC469763 |
Intermediate Similarity | 0.765 | NPC469760 |
Intermediate Similarity | 0.765 | NPC157828 |
Intermediate Similarity | 0.765 | NPC195239 |
Intermediate Similarity | 0.765 | NPC469765 |
Intermediate Similarity | 0.765 | NPC73952 |
Intermediate Similarity | 0.765 | NPC469786 |
Intermediate Similarity | 0.765 | NPC259644 |
Intermediate Similarity | 0.7647 | NPC328596 |
Intermediate Similarity | 0.7647 | NPC193761 |
Intermediate Similarity | 0.7647 | NPC328318 |
Intermediate Similarity | 0.7644 | NPC178858 |
Intermediate Similarity | 0.7644 | NPC123839 |
Intermediate Similarity | 0.7641 | NPC477003 |
Intermediate Similarity | 0.7641 | NPC165495 |
Intermediate Similarity | 0.7641 | NPC207851 |
Intermediate Similarity | 0.7638 | NPC47190 |
Intermediate Similarity | 0.7633 | NPC258062 |
Intermediate Similarity | 0.7633 | NPC127677 |
Intermediate Similarity | 0.763 | NPC203614 |
Intermediate Similarity | 0.763 | NPC204491 |
Intermediate Similarity | 0.7624 | NPC50503 |
Intermediate Similarity | 0.7624 | NPC470499 |
Intermediate Similarity | 0.7622 | NPC76982 |
Intermediate Similarity | 0.7622 | NPC469762 |
Intermediate Similarity | 0.7621 | NPC82053 |
Intermediate Similarity | 0.7619 | NPC234078 |
Intermediate Similarity | 0.7619 | NPC221100 |
Intermediate Similarity | 0.7617 | NPC280799 |
Intermediate Similarity | 0.7617 | NPC473317 |
Intermediate Similarity | 0.7617 | NPC176199 |
Intermediate Similarity | 0.7617 | NPC215795 |
Intermediate Similarity | 0.7614 | NPC46580 |
Intermediate Similarity | 0.7612 | NPC245916 |
Intermediate Similarity | 0.761 | NPC476098 |
Intermediate Similarity | 0.7609 | NPC211572 |
Intermediate Similarity | 0.7609 | NPC80597 |
TTD   | DIB000608 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 374.20 |
ALogP   | -0.598 |
MLogP   | 3.66 |
XLogP   | 5.87 |
HDA   | 4 |
HBD   | 2 |
Rotatable Bonds   | 8 |
TPSA   | 56.33 |
RO5 Violation   | 1 |