Drug ID:   | NPD2837 |
Drug Name:   | carvotroline |
Molecular Formula:   | C18H18FN3 |
Canonical SMILES:   | Fc1ccc2c(c1)c1CN(CCc3ccncc3)CCc1[nH]2 |
Standard InCHI:   | InChI=1S/C18H18FN3/c19-14-1-2-17-15(11-14)16-12-22(10-6-18(16)21-17)9-5-13-3-7-20-8-4-13/h1-4,7-8,11,21H,5-6,9-10,12H2 |
Standard InCHIKey:   | PMXOASNGMJAYTN-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 | 0.9653 | NPC470233 |
High Similarity | 0.898 | NPC63545 |
High Similarity | 0.8958 | NPC73767 |
High Similarity | 0.8958 | NPC110126 |
High Similarity | 0.8951 | NPC105127 |
High Similarity | 0.8933 | NPC325903 |
High Similarity | 0.8919 | NPC179787 |
High Similarity | 0.8919 | NPC469811 |
High Similarity | 0.8919 | NPC201380 |
High Similarity | 0.8897 | NPC469767 |
High Similarity | 0.8897 | NPC469784 |
High Similarity | 0.8897 | NPC469780 |
High Similarity | 0.8897 | NPC469783 |
High Similarity | 0.8897 | NPC469761 |
High Similarity | 0.8897 | NPC469768 |
High Similarity | 0.8897 | NPC469779 |
High Similarity | 0.8881 | NPC96102 |
High Similarity | 0.8859 | NPC321911 |
High Similarity | 0.8851 | NPC288838 |
High Similarity | 0.8836 | NPC469766 |
High Similarity | 0.8828 | NPC88097 |
High Similarity | 0.8819 | NPC84911 |
High Similarity | 0.88 | NPC53947 |
High Similarity | 0.88 | NPC40070 |
High Similarity | 0.875 | NPC261195 |
High Similarity | 0.875 | NPC29886 |
High Similarity | 0.8701 | NPC56765 |
High Similarity | 0.8667 | NPC21605 |
High Similarity | 0.8654 | NPC317105 |
High Similarity | 0.8645 | NPC44773 |
High Similarity | 0.8645 | NPC215584 |
High Similarity | 0.8639 | NPC279081 |
High Similarity | 0.8639 | NPC59084 |
High Similarity | 0.8636 | NPC216643 |
High Similarity | 0.8601 | NPC82295 |
High Similarity | 0.859 | NPC470203 |
High Similarity | 0.8581 | NPC63157 |
High Similarity | 0.8581 | NPC473868 |
High Similarity | 0.8571 | NPC280852 |
High Similarity | 0.8562 | NPC314102 |
High Similarity | 0.8562 | NPC251722 |
High Similarity | 0.8552 | NPC198988 |
High Similarity | 0.8533 | NPC314372 |
High Similarity | 0.8526 | NPC470204 |
High Similarity | 0.8526 | NPC122141 |
High Similarity | 0.8523 | NPC190296 |
High Similarity | 0.8516 | NPC236711 |
High Similarity | 0.8514 | NPC230002 |
High Similarity | 0.8514 | NPC2949 |
Intermediate Similarity | 0.8477 | NPC143872 |
Intermediate Similarity | 0.8462 | NPC206819 |
Intermediate Similarity | 0.8462 | NPC135141 |
Intermediate Similarity | 0.8462 | NPC318065 |
Intermediate Similarity | 0.8462 | NPC92796 |
Intermediate Similarity | 0.8431 | NPC24678 |
Intermediate Similarity | 0.8431 | NPC105818 |
Intermediate Similarity | 0.8418 | NPC90723 |
Intermediate Similarity | 0.8411 | NPC159856 |
Intermediate Similarity | 0.8397 | NPC286427 |
Intermediate Similarity | 0.8389 | NPC115611 |
Intermediate Similarity | 0.8387 | NPC476219 |
Intermediate Similarity | 0.8385 | NPC82331 |
Intermediate Similarity | 0.8367 | NPC325252 |
Intermediate Similarity | 0.8344 | NPC41257 |
Intermediate Similarity | 0.8323 | NPC200214 |
Intermediate Similarity | 0.8323 | NPC259644 |
Intermediate Similarity | 0.8323 | NPC73952 |
Intermediate Similarity | 0.8323 | NPC469763 |
Intermediate Similarity | 0.8323 | NPC469786 |
Intermediate Similarity | 0.8323 | NPC469760 |
Intermediate Similarity | 0.8323 | NPC25008 |
Intermediate Similarity | 0.8323 | NPC469765 |
Intermediate Similarity | 0.8311 | NPC150259 |
Intermediate Similarity | 0.8301 | NPC471957 |
Intermediate Similarity | 0.8291 | NPC229173 |
Intermediate Similarity | 0.8276 | NPC22079 |
Intermediate Similarity | 0.8269 | NPC75540 |
Intermediate Similarity | 0.8269 | NPC211572 |
Intermediate Similarity | 0.8269 | NPC80597 |
Intermediate Similarity | 0.8269 | NPC212376 |
Intermediate Similarity | 0.8269 | NPC70922 |
Intermediate Similarity | 0.8252 | NPC250361 |
Intermediate Similarity | 0.825 | NPC274229 |
Intermediate Similarity | 0.8232 | NPC474958 |
Intermediate Similarity | 0.8228 | NPC474880 |
Intermediate Similarity | 0.8228 | NPC221786 |
Intermediate Similarity | 0.8228 | NPC475990 |
Intermediate Similarity | 0.8219 | NPC475450 |
Intermediate Similarity | 0.8217 | NPC469785 |
Intermediate Similarity | 0.8194 | NPC33421 |
Intermediate Similarity | 0.8182 | NPC470111 |
Intermediate Similarity | 0.8171 | NPC471579 |
Intermediate Similarity | 0.817 | NPC86288 |
Intermediate Similarity | 0.8169 | NPC46358 |
Intermediate Similarity | 0.8165 | NPC469762 |
Intermediate Similarity | 0.8163 | NPC473930 |
Intermediate Similarity | 0.8158 | NPC20144 |
Intermediate Similarity | 0.8153 | NPC34844 |
Intermediate Similarity | 0.8148 | NPC63751 |
Intermediate Similarity | 0.8146 | NPC284635 |
Intermediate Similarity | 0.8141 | NPC216713 |
Intermediate Similarity | 0.8141 | NPC470823 |
Intermediate Similarity | 0.8138 | NPC473762 |
Intermediate Similarity | 0.8129 | NPC231536 |
Intermediate Similarity | 0.8121 | NPC218268 |
Intermediate Similarity | 0.811 | NPC477611 |
Intermediate Similarity | 0.8098 | NPC97343 |
Intermediate Similarity | 0.8098 | NPC194411 |
Intermediate Similarity | 0.8089 | NPC141926 |
Intermediate Similarity | 0.8082 | NPC473587 |
Intermediate Similarity | 0.8075 | NPC478184 |
Intermediate Similarity | 0.8056 | NPC245244 |
Intermediate Similarity | 0.8056 | NPC146373 |
Intermediate Similarity | 0.8056 | NPC166424 |
Intermediate Similarity | 0.8052 | NPC470440 |
Intermediate Similarity | 0.8052 | NPC204141 |
Intermediate Similarity | 0.8038 | NPC476297 |
Intermediate Similarity | 0.8027 | NPC475428 |
Intermediate Similarity | 0.8013 | NPC169433 |
Intermediate Similarity | 0.8012 | NPC478185 |
Intermediate Similarity | 0.8012 | NPC225018 |
Intermediate Similarity | 0.7988 | NPC474897 |
Intermediate Similarity | 0.7986 | NPC27740 |
Intermediate Similarity | 0.7975 | NPC474561 |
Intermediate Similarity | 0.7975 | NPC49954 |
Intermediate Similarity | 0.7973 | NPC179365 |
Intermediate Similarity | 0.7972 | NPC41174 |
Intermediate Similarity | 0.7964 | NPC59269 |
Intermediate Similarity | 0.7963 | NPC311276 |
Intermediate Similarity | 0.7963 | NPC271797 |
Intermediate Similarity | 0.7963 | NPC21174 |
Intermediate Similarity | 0.7963 | NPC478182 |
Intermediate Similarity | 0.7952 | NPC275305 |
Intermediate Similarity | 0.7952 | NPC37423 |
Intermediate Similarity | 0.795 | NPC279918 |
Intermediate Similarity | 0.7947 | NPC125746 |
Intermediate Similarity | 0.7929 | NPC307191 |
Intermediate Similarity | 0.7905 | NPC282398 |
Intermediate Similarity | 0.7905 | NPC69914 |
Intermediate Similarity | 0.7901 | NPC282231 |
Intermediate Similarity | 0.7888 | NPC293487 |
Intermediate Similarity | 0.7885 | NPC316069 |
Intermediate Similarity | 0.7875 | NPC476464 |
Intermediate Similarity | 0.787 | NPC314919 |
Intermediate Similarity | 0.7866 | NPC160105 |
Intermediate Similarity | 0.7866 | NPC56233 |
Intermediate Similarity | 0.7862 | NPC476322 |
Intermediate Similarity | 0.7862 | NPC138842 |
Intermediate Similarity | 0.7857 | NPC68354 |
Intermediate Similarity | 0.7853 | NPC40779 |
Intermediate Similarity | 0.7843 | NPC312092 |
Intermediate Similarity | 0.7843 | NPC104483 |
Intermediate Similarity | 0.784 | NPC131718 |
Intermediate Similarity | 0.7838 | NPC476131 |
Intermediate Similarity | 0.7831 | NPC201634 |
Intermediate Similarity | 0.7818 | NPC201700 |
Intermediate Similarity | 0.7818 | NPC317430 |
Intermediate Similarity | 0.7817 | NPC91958 |
Intermediate Similarity | 0.7811 | NPC215795 |
Intermediate Similarity | 0.7811 | NPC176199 |
Intermediate Similarity | 0.7809 | NPC265576 |
Intermediate Similarity | 0.7805 | NPC280864 |
Intermediate Similarity | 0.7805 | NPC17751 |
Intermediate Similarity | 0.7791 | NPC308931 |
Intermediate Similarity | 0.7791 | NPC15102 |
Intermediate Similarity | 0.7791 | NPC99939 |
Intermediate Similarity | 0.7778 | NPC182570 |
Intermediate Similarity | 0.7778 | NPC477591 |
Intermediate Similarity | 0.7778 | NPC48564 |
Intermediate Similarity | 0.7778 | NPC230869 |
Intermediate Similarity | 0.7778 | NPC265605 |
Intermediate Similarity | 0.7764 | NPC51054 |
Intermediate Similarity | 0.7758 | NPC54988 |
Intermediate Similarity | 0.7758 | NPC478183 |
Intermediate Similarity | 0.7758 | NPC49217 |
Intermediate Similarity | 0.7744 | NPC149265 |
Intermediate Similarity | 0.7744 | NPC194640 |
Intermediate Similarity | 0.7733 | NPC101165 |
Intermediate Similarity | 0.7719 | NPC191415 |
Intermediate Similarity | 0.7716 | NPC129721 |
Intermediate Similarity | 0.7707 | NPC285731 |
Intermediate Similarity | 0.7692 | NPC54102 |
Intermediate Similarity | 0.7692 | NPC162689 |
Intermediate Similarity | 0.7679 | NPC472123 |
Intermediate Similarity | 0.7679 | NPC314603 |
Intermediate Similarity | 0.7679 | NPC161861 |
Intermediate Similarity | 0.7674 | NPC48938 |
Intermediate Similarity | 0.7674 | NPC102755 |
Intermediate Similarity | 0.7673 | NPC2272 |
Intermediate Similarity | 0.7673 | NPC37548 |
Intermediate Similarity | 0.7647 | NPC248454 |
Intermediate Similarity | 0.7647 | NPC151939 |
Intermediate Similarity | 0.7647 | NPC284775 |
Intermediate Similarity | 0.7643 | NPC242556 |
Intermediate Similarity | 0.7636 | NPC102423 |
Intermediate Similarity | 0.763 | NPC284678 |
Intermediate Similarity | 0.7622 | NPC297486 |
Intermediate Similarity | 0.7622 | NPC240136 |
Intermediate Similarity | 0.7622 | NPC471402 |
Intermediate Similarity | 0.7622 | NPC81561 |
TTD   | DIB004294 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 295.15 |
ALogP   | 0.0749 |
MLogP   | 3 |
XLogP   | 3.199 |
HDA   | 3 |
HBD   | 1 |
Rotatable Bonds   | 4 |
TPSA   | 31.92 |
RO5 Violation   | 0 |