Drug Information

Drug ID:  NPD1654
Drug Name:  
Molecular Formula:  C15H17Cl2NO2
Canonical SMILES:  CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)c1cc(Cl)cc(c1)Cl
Standard InCHI:  InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/t12-,13+,14?
Standard InCHIKey:  MNJNPLVXBISNSX-PBWFPOADSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1654

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 0.8828 NPC26285
Intermediate Similarity 0.7958 NPC281104
Intermediate Similarity 0.7536 NPC475692
Intermediate Similarity 0.75 NPC65310
Intermediate Similarity 0.7286 NPC474283
Intermediate Similarity 0.7234 NPC285394
Intermediate Similarity 0.7234 NPC475691
Intermediate Similarity 0.7214 NPC291027
Intermediate Similarity 0.7214 NPC169485
Intermediate Similarity 0.7214 NPC84281
Intermediate Similarity 0.7214 NPC317474
Intermediate Similarity 0.7214 NPC213126
Intermediate Similarity 0.7063 NPC474847
Intermediate Similarity 0.7051 NPC214239
Intermediate Similarity 0.7031 NPC35448
Intermediate Similarity 0.7031 NPC78701
Remote Similarity 0.6977 NPC146351
Remote Similarity 0.6953 NPC276775
Remote Similarity 0.6953 NPC249912
Remote Similarity 0.6953 NPC92754
Remote Similarity 0.6947 NPC301943
Remote Similarity 0.6947 NPC474365
Remote Similarity 0.694 NPC83628
Remote Similarity 0.694 NPC265407
Remote Similarity 0.6939 NPC473247
Remote Similarity 0.6933 NPC26353
Remote Similarity 0.6899 NPC225060
Remote Similarity 0.6889 NPC158854
Remote Similarity 0.6871 NPC69496
Remote Similarity 0.6846 NPC118343
Remote Similarity 0.6846 NPC325497
Remote Similarity 0.6838 NPC474157
Remote Similarity 0.6835 NPC100353
Remote Similarity 0.6818 NPC291426
Remote Similarity 0.6815 NPC469636
Remote Similarity 0.6815 NPC474364
Remote Similarity 0.6812 NPC307651
Remote Similarity 0.6807 NPC35345
Remote Similarity 0.6797 NPC130398
Remote Similarity 0.6794 NPC42211
Remote Similarity 0.6794 NPC70624
Remote Similarity 0.6788 NPC269340
Remote Similarity 0.6763 NPC113099
Remote Similarity 0.6739 NPC474176
Remote Similarity 0.6739 NPC128368
Remote Similarity 0.6733 NPC233910
Remote Similarity 0.6733 NPC245836
Remote Similarity 0.6716 NPC269457
Remote Similarity 0.6715 NPC210089
Remote Similarity 0.6715 NPC476003
Remote Similarity 0.6714 NPC149691
Remote Similarity 0.6692 NPC89886
Remote Similarity 0.6667 NPC30594
Remote Similarity 0.6667 NPC37622
Remote Similarity 0.6646 NPC476443
Remote Similarity 0.6646 NPC133817
Remote Similarity 0.6642 NPC216122
Remote Similarity 0.6623 NPC319645
Remote Similarity 0.6622 NPC305717
Remote Similarity 0.6619 NPC272524
Remote Similarity 0.6618 NPC56493
Remote Similarity 0.6617 NPC188895
Remote Similarity 0.6593 NPC209632
Remote Similarity 0.6591 NPC203925
Remote Similarity 0.6579 NPC76453
Remote Similarity 0.6571 NPC308744
Remote Similarity 0.6571 NPC474363
Remote Similarity 0.657 NPC329992
Remote Similarity 0.6569 NPC10251
Remote Similarity 0.6569 NPC17417
Remote Similarity 0.6568 NPC474858
Remote Similarity 0.6565 NPC325499
Remote Similarity 0.6558 NPC316906
Remote Similarity 0.6547 NPC158282
Remote Similarity 0.6547 NPC474314
Remote Similarity 0.6544 NPC119271
Remote Similarity 0.6525 NPC474685
Remote Similarity 0.6525 NPC210092
Remote Similarity 0.6522 NPC214067
Remote Similarity 0.6522 NPC174099
Remote Similarity 0.6522 NPC93084
Remote Similarity 0.6522 NPC24777
Remote Similarity 0.6522 NPC251854
Remote Similarity 0.6522 NPC196246
Remote Similarity 0.6519 NPC324786
Remote Similarity 0.6519 NPC114594
Remote Similarity 0.6519 NPC182475
Remote Similarity 0.65 NPC161611
Remote Similarity 0.6493 NPC45613
Remote Similarity 0.6475 NPC1082
Remote Similarity 0.6475 NPC167504
Remote Similarity 0.6475 NPC243355
Remote Similarity 0.6475 NPC305912
Remote Similarity 0.6471 NPC167336
Remote Similarity 0.6467 NPC476750
Remote Similarity 0.6449 NPC269023
Remote Similarity 0.6449 NPC99846
Remote Similarity 0.6444 NPC60679
Remote Similarity 0.6443 NPC124776
Remote Similarity 0.6438 NPC50872
Remote Similarity 0.6438 NPC469978
Remote Similarity 0.6429 NPC270699
Remote Similarity 0.6429 NPC82899
Remote Similarity 0.6429 NPC79496
Remote Similarity 0.6429 NPC321852
Remote Similarity 0.6406 NPC173443
Remote Similarity 0.6403 NPC65855
Remote Similarity 0.6403 NPC292758
Remote Similarity 0.64 NPC35680
Remote Similarity 0.6397 NPC31786
Remote Similarity 0.6395 NPC49315
Remote Similarity 0.6389 NPC469574
Remote Similarity 0.6384 NPC473562
Remote Similarity 0.637 NPC473243
Remote Similarity 0.6364 NPC266425
Remote Similarity 0.6358 NPC213969
Remote Similarity 0.6358 NPC165726
Remote Similarity 0.6358 NPC122235
Remote Similarity 0.6357 NPC260818
Remote Similarity 0.6347 NPC473367
Remote Similarity 0.6341 NPC68967
Remote Similarity 0.634 NPC30390
Remote Similarity 0.6338 NPC477411
Remote Similarity 0.6338 NPC153053
Remote Similarity 0.6329 NPC86087
Remote Similarity 0.6324 NPC234305
Remote Similarity 0.6323 NPC173295
Remote Similarity 0.6316 NPC270654
Remote Similarity 0.6309 NPC226794
Remote Similarity 0.6306 NPC208170
Remote Similarity 0.6306 NPC216149
Remote Similarity 0.6299 NPC313663
Remote Similarity 0.6294 NPC306740
Remote Similarity 0.6294 NPC474095
Remote Similarity 0.628 NPC469540
Remote Similarity 0.628 NPC469539
Remote Similarity 0.628 NPC470088
Remote Similarity 0.6279 NPC476749
Remote Similarity 0.6279 NPC220893
Remote Similarity 0.6276 NPC45104
Remote Similarity 0.6271 NPC329816
Remote Similarity 0.6269 NPC322598
Remote Similarity 0.6267 NPC246166
Remote Similarity 0.625 NPC226093
Remote Similarity 0.625 NPC103605
Remote Similarity 0.625 NPC81092
Remote Similarity 0.625 NPC89377
Remote Similarity 0.6242 NPC223351
Remote Similarity 0.6234 NPC48909
Remote Similarity 0.6232 NPC476198
Remote Similarity 0.6225 NPC476599
Remote Similarity 0.6224 NPC237366
Remote Similarity 0.6218 NPC76785
Remote Similarity 0.6218 NPC474811
Remote Similarity 0.6218 NPC475598
Remote Similarity 0.6218 NPC118099
Remote Similarity 0.6218 NPC475318
Remote Similarity 0.6218 NPC273907
Remote Similarity 0.6218 NPC476102
Remote Similarity 0.6218 NPC474855
Remote Similarity 0.6218 NPC293377
Remote Similarity 0.6218 NPC9687
Remote Similarity 0.6218 NPC260045
Remote Similarity 0.6218 NPC49577
Remote Similarity 0.6218 NPC90194
Remote Similarity 0.6218 NPC474787
Remote Similarity 0.6218 NPC151706
Remote Similarity 0.6218 NPC79465
Remote Similarity 0.6214 NPC85493
Remote Similarity 0.6212 NPC261181
Remote Similarity 0.6202 NPC304760
Remote Similarity 0.62 NPC228739
Remote Similarity 0.6194 NPC11173
Remote Similarity 0.619 NPC90522
Remote Similarity 0.619 NPC328459
Remote Similarity 0.6185 NPC269383
Remote Similarity 0.6185 NPC151030
Remote Similarity 0.6183 NPC119631
Remote Similarity 0.6176 NPC316797
Remote Similarity 0.6176 NPC329640
Remote Similarity 0.6174 NPC160493
Remote Similarity 0.6172 NPC318107
Remote Similarity 0.6169 NPC147561
Remote Similarity 0.6164 NPC217423
Remote Similarity 0.6159 NPC223873
Remote Similarity 0.6159 NPC125053
Remote Similarity 0.6154 NPC162694
Remote Similarity 0.6149 NPC476183
Remote Similarity 0.6149 NPC72977
Remote Similarity 0.6145 NPC86678
Remote Similarity 0.614 NPC158900
Remote Similarity 0.6136 NPC77273
Remote Similarity 0.6133 NPC472703
Remote Similarity 0.6133 NPC475566
Remote Similarity 0.6129 NPC470278
Remote Similarity 0.6122 NPC94298
Remote Similarity 0.6122 NPC27633
Remote Similarity 0.6122 NPC94637
Remote Similarity 0.612 NPC141440
Remote Similarity 0.6118 NPC275576

Drug Structure

External Identifiers

TTD   DNC005712
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   671690
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  313.06
ALogP  0.2098
MLogP  2.56
XLogP  3.522
HDA  3
HBD  0
Rotatable Bonds  6
TPSA  29.54
RO5 Violation  0