Drug Information

Drug ID:  NPD2567
Drug Name:  Cocaine Hydrochloride
Molecular Formula:  C17H21NO4.ClH
Canonical SMILES:  COC(=O)[C@H]1[C@H](C[C@H]2N([C@@H]1CC2)C)OC(=O)c1ccccc1.Cl
Standard InCHI:  InChI=1S/C17H21NO4.ClH/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;/h3-7,12-15H,8-10H2,1-2H3;1H/t12-,13+,14-,15+;/m0./s1
Standard InCHIKey:  PIQVDUKEQYOJNR-VZXSFKIWSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2567

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 1.0 NPC281104
High Similarity 0.8906 NPC26285
Intermediate Similarity 0.8195 NPC291027
Intermediate Similarity 0.8195 NPC317474
Intermediate Similarity 0.8195 NPC213126
Intermediate Similarity 0.8195 NPC84281
Intermediate Similarity 0.8195 NPC169485
Intermediate Similarity 0.7914 NPC69496
Intermediate Similarity 0.7908 NPC476443
Intermediate Similarity 0.7908 NPC133817
Intermediate Similarity 0.7826 NPC65310
Intermediate Similarity 0.781 NPC285394
Intermediate Similarity 0.7746 NPC233910
Intermediate Similarity 0.7746 NPC245836
Intermediate Similarity 0.7582 NPC68967
Intermediate Similarity 0.7566 NPC214239
Intermediate Similarity 0.75 NPC474847
Intermediate Similarity 0.7407 NPC149691
Intermediate Similarity 0.7405 NPC469636
Intermediate Similarity 0.7388 NPC307651
Intermediate Similarity 0.7349 NPC35680
Intermediate Similarity 0.7313 NPC474176
Intermediate Similarity 0.7313 NPC128368
Intermediate Similarity 0.7287 NPC474365
Intermediate Similarity 0.7287 NPC301943
Intermediate Similarity 0.7273 NPC265407
Intermediate Similarity 0.7273 NPC83628
Intermediate Similarity 0.7218 NPC158854
Intermediate Similarity 0.7214 NPC50872
Intermediate Similarity 0.7205 NPC26353
Intermediate Similarity 0.7188 NPC146351
Intermediate Similarity 0.7164 NPC474157
Intermediate Similarity 0.7152 NPC161827
Intermediate Similarity 0.7143 NPC474364
Intermediate Similarity 0.7133 NPC319645
Intermediate Similarity 0.7124 NPC297322
Intermediate Similarity 0.7111 NPC82899
Intermediate Similarity 0.7111 NPC270699
Intermediate Similarity 0.711 NPC166979
Intermediate Similarity 0.7109 NPC35448
Intermediate Similarity 0.7109 NPC78701
Intermediate Similarity 0.7109 NPC225060
Intermediate Similarity 0.7103 NPC103605
Intermediate Similarity 0.7103 NPC81092
Intermediate Similarity 0.709 NPC196246
Intermediate Similarity 0.709 NPC214067
Intermediate Similarity 0.708 NPC210092
Intermediate Similarity 0.7073 NPC35345
Intermediate Similarity 0.7055 NPC52059
Intermediate Similarity 0.7055 NPC470069
Intermediate Similarity 0.7054 NPC325497
Intermediate Similarity 0.7052 NPC162694
Intermediate Similarity 0.7045 NPC167336
Intermediate Similarity 0.7045 NPC269457
Intermediate Similarity 0.7037 NPC210089
Intermediate Similarity 0.7037 NPC476750
Intermediate Similarity 0.7037 NPC1082
Intermediate Similarity 0.7037 NPC305912
Intermediate Similarity 0.7034 NPC305717
Intermediate Similarity 0.7031 NPC276775
Intermediate Similarity 0.7031 NPC92754
Intermediate Similarity 0.7031 NPC249912
Intermediate Similarity 0.703 NPC474858
Intermediate Similarity 0.7021 NPC473243
Intermediate Similarity 0.7019 NPC148468
Intermediate Similarity 0.7019 NPC263709
Intermediate Similarity 0.7019 NPC310403
Intermediate Similarity 0.7019 NPC97380
Intermediate Similarity 0.7019 NPC63210
Intermediate Similarity 0.7019 NPC243673
Intermediate Similarity 0.7015 NPC10251
Intermediate Similarity 0.7015 NPC17417
Intermediate Similarity 0.7011 NPC141440
Intermediate Similarity 0.7007 NPC474363
Intermediate Similarity 0.7 NPC42211
Remote Similarity 0.6993 NPC472703
Remote Similarity 0.6985 NPC269340
Remote Similarity 0.6978 NPC190298
Remote Similarity 0.6966 NPC476599
Remote Similarity 0.6963 NPC251854
Remote Similarity 0.6963 NPC93084
Remote Similarity 0.6944 NPC472704
Remote Similarity 0.694 NPC56493
Remote Similarity 0.6934 NPC161611
Remote Similarity 0.6933 NPC90194
Remote Similarity 0.6933 NPC475598
Remote Similarity 0.6933 NPC49577
Remote Similarity 0.6933 NPC9687
Remote Similarity 0.6933 NPC79465
Remote Similarity 0.6933 NPC151706
Remote Similarity 0.6933 NPC475318
Remote Similarity 0.6933 NPC476102
Remote Similarity 0.6933 NPC474787
Remote Similarity 0.6933 NPC474855
Remote Similarity 0.6933 NPC260045
Remote Similarity 0.6933 NPC474811
Remote Similarity 0.6933 NPC273907
Remote Similarity 0.6933 NPC293377
Remote Similarity 0.6933 NPC118099
Remote Similarity 0.6933 NPC76785
Remote Similarity 0.6923 NPC118343
Remote Similarity 0.6923 NPC329992
Remote Similarity 0.6918 NPC472706
Remote Similarity 0.6913 NPC313663
Remote Similarity 0.6912 NPC476003
Remote Similarity 0.6901 NPC80150
Remote Similarity 0.6894 NPC234305
Remote Similarity 0.6894 NPC89886
Remote Similarity 0.6892 NPC147561
Remote Similarity 0.6884 NPC153053
Remote Similarity 0.6884 NPC308744
Remote Similarity 0.6879 NPC128683
Remote Similarity 0.6875 NPC223351
Remote Similarity 0.6875 NPC130398
Remote Similarity 0.6871 NPC474058
Remote Similarity 0.6871 NPC472707
Remote Similarity 0.6871 NPC213969
Remote Similarity 0.6871 NPC165726
Remote Similarity 0.687 NPC70624
Remote Similarity 0.6866 NPC37622
Remote Similarity 0.6866 NPC119271
Remote Similarity 0.6866 NPC30594
Remote Similarity 0.686 NPC27887
Remote Similarity 0.6852 NPC211525
Remote Similarity 0.6852 NPC153694
Remote Similarity 0.6845 NPC293255
Remote Similarity 0.6845 NPC21752
Remote Similarity 0.6845 NPC298851
Remote Similarity 0.6845 NPC476425
Remote Similarity 0.6845 NPC210415
Remote Similarity 0.6845 NPC181138
Remote Similarity 0.6845 NPC276993
Remote Similarity 0.6838 NPC292758
Remote Similarity 0.6838 NPC174099
Remote Similarity 0.6838 NPC65855
Remote Similarity 0.6833 NPC124302
Remote Similarity 0.6833 NPC70290
Remote Similarity 0.6833 NPC73020
Remote Similarity 0.6833 NPC14622
Remote Similarity 0.6833 NPC46744
Remote Similarity 0.6833 NPC215098
Remote Similarity 0.6826 NPC476749
Remote Similarity 0.6821 NPC153617
Remote Similarity 0.6818 NPC477904
Remote Similarity 0.6818 NPC183270
Remote Similarity 0.6816 NPC33256
Remote Similarity 0.6812 NPC272524
Remote Similarity 0.6809 NPC469574
Remote Similarity 0.6806 NPC160493
Remote Similarity 0.6802 NPC309692
Remote Similarity 0.6798 NPC166521
Remote Similarity 0.6798 NPC94499
Remote Similarity 0.6798 NPC172769
Remote Similarity 0.6798 NPC184195
Remote Similarity 0.6798 NPC205
Remote Similarity 0.6798 NPC124690
Remote Similarity 0.6798 NPC281470
Remote Similarity 0.6797 NPC216149
Remote Similarity 0.6797 NPC208170
Remote Similarity 0.6794 NPC203925
Remote Similarity 0.6792 NPC162104
Remote Similarity 0.6791 NPC209632
Remote Similarity 0.6788 NPC167504
Remote Similarity 0.678 NPC40539
Remote Similarity 0.6779 NPC475508
Remote Similarity 0.6776 NPC2173
Remote Similarity 0.6776 NPC202771
Remote Similarity 0.6776 NPC119818
Remote Similarity 0.6776 NPC328700
Remote Similarity 0.6772 NPC476444
Remote Similarity 0.6765 NPC40178
Remote Similarity 0.6759 NPC474283
Remote Similarity 0.6759 NPC475692
Remote Similarity 0.6758 NPC226652
Remote Similarity 0.6758 NPC72788
Remote Similarity 0.6758 NPC314100
Remote Similarity 0.6758 NPC120671
Remote Similarity 0.6742 NPC108276
Remote Similarity 0.6742 NPC163578
Remote Similarity 0.6742 NPC226708
Remote Similarity 0.6739 NPC321852
Remote Similarity 0.6739 NPC474314
Remote Similarity 0.6739 NPC158282
Remote Similarity 0.6739 NPC79496
Remote Similarity 0.6735 NPC275576
Remote Similarity 0.6735 NPC476033
Remote Similarity 0.6733 NPC470278
Remote Similarity 0.6724 NPC473562
Remote Similarity 0.6722 NPC477258
Remote Similarity 0.6716 NPC114594
Remote Similarity 0.6716 NPC31786
Remote Similarity 0.6715 NPC24777
Remote Similarity 0.6714 NPC474095
Remote Similarity 0.6714 NPC474685
Remote Similarity 0.6712 NPC475691
Remote Similarity 0.6711 NPC134937
Remote Similarity 0.6711 NPC473359
Remote Similarity 0.6711 NPC298547
Remote Similarity 0.6711 NPC324898
Remote Similarity 0.6711 NPC474608

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  303.15
ALogP  -1.1243
MLogP  2.78
XLogP  3.336
HDA  5
HBD  0
Rotatable Bonds  7
TPSA  55.84
RO5 Violation  0