Drug Information

Drug ID:  NPD3079
Drug Name:  granisetron
Molecular Formula:  C18H24N4O
Canonical SMILES:  CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(c2c1cccc2)C
Standard InCHI:  InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12?,13-,14+
Standard InCHIKey:  MFWNKCLOYSRHCJ-AGUYFDCRSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD3079

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
Intermediate Similarity 0.7944 NPC133003
Intermediate Similarity 0.7841 NPC161861
Intermediate Similarity 0.7833 NPC470205
Intermediate Similarity 0.7802 NPC135601
Intermediate Similarity 0.7802 NPC17273
Intermediate Similarity 0.7802 NPC141612
Intermediate Similarity 0.7701 NPC21174
Intermediate Similarity 0.7701 NPC271797
Intermediate Similarity 0.7674 NPC477887
Intermediate Similarity 0.7644 NPC194881
Intermediate Similarity 0.7581 NPC324091
Intermediate Similarity 0.75 NPC21429
Intermediate Similarity 0.7456 NPC470440
Intermediate Similarity 0.7405 NPC477003
Intermediate Similarity 0.7366 NPC308931
Intermediate Similarity 0.7366 NPC99939
Intermediate Similarity 0.7348 NPC252572
Intermediate Similarity 0.7316 NPC272458
Intermediate Similarity 0.7296 NPC317701
Intermediate Similarity 0.7283 NPC11126
Intermediate Similarity 0.7254 NPC167710
Intermediate Similarity 0.7249 NPC103119
Intermediate Similarity 0.7228 NPC157583
Intermediate Similarity 0.7225 NPC216550
Intermediate Similarity 0.7222 NPC56233
Intermediate Similarity 0.7219 NPC228835
Intermediate Similarity 0.7219 NPC467063
Intermediate Similarity 0.7204 NPC191415
Intermediate Similarity 0.7174 NPC151635
Intermediate Similarity 0.716 NPC88097
Intermediate Similarity 0.7151 NPC91179
Intermediate Similarity 0.7143 NPC471943
Intermediate Similarity 0.7143 NPC117032
Intermediate Similarity 0.7128 NPC34837
Intermediate Similarity 0.712 NPC471579
Intermediate Similarity 0.7113 NPC102592
Intermediate Similarity 0.7113 NPC79356
Intermediate Similarity 0.7108 NPC162417
Intermediate Similarity 0.7108 NPC316104
Intermediate Similarity 0.7098 NPC326422
Intermediate Similarity 0.7083 NPC476460
Intermediate Similarity 0.7074 NPC102755
Intermediate Similarity 0.7062 NPC476219
Intermediate Similarity 0.7053 NPC94752
Intermediate Similarity 0.7033 NPC114637
Intermediate Similarity 0.7026 NPC245916
Intermediate Similarity 0.7026 NPC472116
Intermediate Similarity 0.7018 NPC238499
Intermediate Similarity 0.7017 NPC478184
Intermediate Similarity 0.7017 NPC478182
Intermediate Similarity 0.7016 NPC17059
Intermediate Similarity 0.7006 NPC281094
Remote Similarity 0.699 NPC134657
Remote Similarity 0.6982 NPC325252
Remote Similarity 0.6979 NPC63199
Remote Similarity 0.6979 NPC102338
Remote Similarity 0.6979 NPC196251
Remote Similarity 0.6979 NPC111602
Remote Similarity 0.6979 NPC255909
Remote Similarity 0.6971 NPC21605
Remote Similarity 0.6968 NPC88110
Remote Similarity 0.6963 NPC478077
Remote Similarity 0.6959 NPC472113
Remote Similarity 0.6952 NPC14325
Remote Similarity 0.6952 NPC237188
Remote Similarity 0.6952 NPC28848
Remote Similarity 0.6952 NPC284775
Remote Similarity 0.6944 NPC474880
Remote Similarity 0.6944 NPC475990
Remote Similarity 0.6944 NPC221786
Remote Similarity 0.6943 NPC472112
Remote Similarity 0.6941 NPC65408
Remote Similarity 0.6936 NPC136002
Remote Similarity 0.6936 NPC20144
Remote Similarity 0.6935 NPC469529
Remote Similarity 0.6927 NPC6865
Remote Similarity 0.6927 NPC153980
Remote Similarity 0.6923 NPC198988
Remote Similarity 0.6923 NPC269886
Remote Similarity 0.6923 NPC247735
Remote Similarity 0.6923 NPC472295
Remote Similarity 0.6923 NPC81802
Remote Similarity 0.6923 NPC472210
Remote Similarity 0.6919 NPC477004
Remote Similarity 0.6914 NPC478186
Remote Similarity 0.6895 NPC143533
Remote Similarity 0.6891 NPC175474
Remote Similarity 0.6891 NPC473666
Remote Similarity 0.6885 NPC42372
Remote Similarity 0.6885 NPC115232
Remote Similarity 0.6879 NPC473868
Remote Similarity 0.6879 NPC63157
Remote Similarity 0.6878 NPC469896
Remote Similarity 0.6878 NPC15840
Remote Similarity 0.6878 NPC16659
Remote Similarity 0.6878 NPC72956
Remote Similarity 0.6875 NPC66210
Remote Similarity 0.6872 NPC471386
Remote Similarity 0.6862 NPC234987
Remote Similarity 0.6859 NPC258480
Remote Similarity 0.6859 NPC472119
Remote Similarity 0.6851 NPC293487
Remote Similarity 0.685 NPC471944
Remote Similarity 0.6845 NPC293216
Remote Similarity 0.6845 NPC471193
Remote Similarity 0.6845 NPC471194
Remote Similarity 0.6837 NPC304203
Remote Similarity 0.6834 NPC268744
Remote Similarity 0.6834 NPC153123
Remote Similarity 0.6834 NPC220797
Remote Similarity 0.6834 NPC475914
Remote Similarity 0.6834 NPC474318
Remote Similarity 0.6834 NPC201266
Remote Similarity 0.6825 NPC219336
Remote Similarity 0.6825 NPC265710
Remote Similarity 0.6821 NPC473763
Remote Similarity 0.6821 NPC117244
Remote Similarity 0.6821 NPC59084
Remote Similarity 0.6813 NPC229173
Remote Similarity 0.6806 NPC159125
Remote Similarity 0.6804 NPC213629
Remote Similarity 0.6802 NPC294693
Remote Similarity 0.68 NPC13456
Remote Similarity 0.68 NPC269203
Remote Similarity 0.68 NPC77241
Remote Similarity 0.68 NPC166209
Remote Similarity 0.6798 NPC472064
Remote Similarity 0.6798 NPC40070
Remote Similarity 0.6798 NPC471191
Remote Similarity 0.6789 NPC73994
Remote Similarity 0.6786 NPC472292
Remote Similarity 0.6778 NPC476297
Remote Similarity 0.6772 NPC240088
Remote Similarity 0.6772 NPC15573
Remote Similarity 0.6772 NPC183662
Remote Similarity 0.6772 NPC217372
Remote Similarity 0.6772 NPC473380
Remote Similarity 0.6771 NPC470003
Remote Similarity 0.6768 NPC128244
Remote Similarity 0.6763 NPC471574
Remote Similarity 0.6761 NPC204141
Remote Similarity 0.6761 NPC476817
Remote Similarity 0.676 NPC472260
Remote Similarity 0.6757 NPC478183
Remote Similarity 0.6754 NPC113626
Remote Similarity 0.675 NPC192674
Remote Similarity 0.675 NPC237414
Remote Similarity 0.6749 NPC88115
Remote Similarity 0.6746 NPC322064
Remote Similarity 0.6746 NPC471192
Remote Similarity 0.6736 NPC79062
Remote Similarity 0.6736 NPC472107
Remote Similarity 0.6733 NPC472069
Remote Similarity 0.6733 NPC472063
Remote Similarity 0.6733 NPC472062
Remote Similarity 0.6724 NPC2949
Remote Similarity 0.6724 NPC115611
Remote Similarity 0.6722 NPC200214
Remote Similarity 0.6721 NPC81229
Remote Similarity 0.6721 NPC255229
Remote Similarity 0.672 NPC317430
Remote Similarity 0.6717 NPC19692
Remote Similarity 0.6717 NPC220151
Remote Similarity 0.6704 NPC473878
Remote Similarity 0.6703 NPC299594
Remote Similarity 0.6703 NPC76982
Remote Similarity 0.6702 NPC472123
Remote Similarity 0.6701 NPC311858
Remote Similarity 0.6686 NPC218268
Remote Similarity 0.6686 NPC277157
Remote Similarity 0.6685 NPC214106
Remote Similarity 0.6685 NPC478185
Remote Similarity 0.6685 NPC242116
Remote Similarity 0.6684 NPC91895
Remote Similarity 0.6684 NPC145885
Remote Similarity 0.6684 NPC329858
Remote Similarity 0.6684 NPC84827
Remote Similarity 0.6684 NPC65080
Remote Similarity 0.6684 NPC14113
Remote Similarity 0.6684 NPC314333
Remote Similarity 0.6683 NPC270918
Remote Similarity 0.6683 NPC472293
Remote Similarity 0.6667 NPC470731
Remote Similarity 0.6667 NPC2823
Remote Similarity 0.6667 NPC470677
Remote Similarity 0.6667 NPC104483
Remote Similarity 0.6667 NPC284338
Remote Similarity 0.6667 NPC471164
Remote Similarity 0.6667 NPC472323
Remote Similarity 0.665 NPC106757
Remote Similarity 0.6649 NPC6982
Remote Similarity 0.6649 NPC248462
Remote Similarity 0.6636 NPC312942
Remote Similarity 0.6636 NPC327095
Remote Similarity 0.6634 NPC312870
Remote Similarity 0.6634 NPC472065
Remote Similarity 0.6634 NPC128265
Remote Similarity 0.6634 NPC199851
Remote Similarity 0.6634 NPC294909
Remote Similarity 0.6634 NPC254240

Drug Structure

External Identifiers

TTD   DAP000295
DrugBank  
ChEMBL  
IUPHAR/BPS   2300
PharmaGKB  
KEGG Drug  
PubChem CID   5284566
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  312.20
ALogP  -1.995
MLogP  2.89
XLogP  2.574
HDA  5
HBD  1
Rotatable Bonds  5
TPSA  50.16
RO5 Violation  0