Drug Information

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

  Structural Similarity Between NPASS Natural Products and NPD2837

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.


  Similar Natural Products

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

Drug Structure

External Identifiers

TTD   DIB004294
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

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