Drug Information

Drug ID:  NPD1064
Drug Name:  Crotamiton
Molecular Formula:  C13H17NO
Canonical SMILES:  CC=CC(=O)N(c1ccccc1C)CC
Standard InCHI:  InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3
Standard InCHIKey:  DNTGGZPQPQTDQF-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD1064

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 0.8269 NPC75496
Intermediate Similarity 0.8017 NPC291962
Intermediate Similarity 0.8017 NPC177684
Intermediate Similarity 0.7949 NPC112373
Intermediate Similarity 0.7949 NPC258531
Intermediate Similarity 0.7949 NPC161956
Intermediate Similarity 0.7949 NPC316582
Intermediate Similarity 0.7931 NPC228515
Intermediate Similarity 0.7851 NPC250476
Intermediate Similarity 0.785 NPC326792
Intermediate Similarity 0.784 NPC162417
Intermediate Similarity 0.784 NPC316104
Intermediate Similarity 0.7807 NPC57051
Intermediate Similarity 0.7778 NPC291610
Intermediate Similarity 0.7748 NPC20322
Intermediate Similarity 0.7731 NPC257490
Intermediate Similarity 0.7723 NPC305602
Intermediate Similarity 0.7723 NPC17497
Intermediate Similarity 0.76 NPC231382
Intermediate Similarity 0.7563 NPC226143
Intermediate Similarity 0.7524 NPC473661
Intermediate Similarity 0.75 NPC279385
Intermediate Similarity 0.75 NPC179605
Intermediate Similarity 0.75 NPC78154
Intermediate Similarity 0.7462 NPC469560
Intermediate Similarity 0.7438 NPC103292
Intermediate Similarity 0.7405 NPC130251
Intermediate Similarity 0.7381 NPC187231
Intermediate Similarity 0.7377 NPC39818
Intermediate Similarity 0.7348 NPC301760
Intermediate Similarity 0.7317 NPC254698
Intermediate Similarity 0.7308 NPC267508
Intermediate Similarity 0.729 NPC474974
Intermediate Similarity 0.7273 NPC315051
Intermediate Similarity 0.7266 NPC207428
Intermediate Similarity 0.7231 NPC300299
Intermediate Similarity 0.7218 NPC471164
Intermediate Similarity 0.72 NPC470343
Intermediate Similarity 0.72 NPC472244
Intermediate Similarity 0.7176 NPC325599
Intermediate Similarity 0.7176 NPC471123
Intermediate Similarity 0.7164 NPC238499
Intermediate Similarity 0.7143 NPC271642
Intermediate Similarity 0.7143 NPC322433
Intermediate Similarity 0.713 NPC172170
Intermediate Similarity 0.7111 NPC308197
Intermediate Similarity 0.7107 NPC31651
Intermediate Similarity 0.7107 NPC313449
Intermediate Similarity 0.7097 NPC268534
Intermediate Similarity 0.7068 NPC83214
Intermediate Similarity 0.7064 NPC256452
Intermediate Similarity 0.7059 NPC187036
Intermediate Similarity 0.7059 NPC296163
Intermediate Similarity 0.7048 NPC53492
Intermediate Similarity 0.7041 NPC98976
Intermediate Similarity 0.7031 NPC150863
Intermediate Similarity 0.7 NPC53044
Remote Similarity 0.6992 NPC122553
Remote Similarity 0.699 NPC134825
Remote Similarity 0.6985 NPC469537
Remote Similarity 0.6981 NPC111233
Remote Similarity 0.6977 NPC280807
Remote Similarity 0.6977 NPC314431
Remote Similarity 0.6977 NPC472245
Remote Similarity 0.6967 NPC192209
Remote Similarity 0.6963 NPC186284
Remote Similarity 0.6963 NPC22082
Remote Similarity 0.695 NPC117032
Remote Similarity 0.6942 NPC288232
Remote Similarity 0.6937 NPC472258
Remote Similarity 0.6923 NPC164802
Remote Similarity 0.6887 NPC262295
Remote Similarity 0.6879 NPC154602
Remote Similarity 0.6879 NPC243756
Remote Similarity 0.6857 NPC242000
Remote Similarity 0.6838 NPC55529
Remote Similarity 0.6838 NPC79618
Remote Similarity 0.6838 NPC470301
Remote Similarity 0.6838 NPC2823
Remote Similarity 0.6831 NPC285381
Remote Similarity 0.6831 NPC122106
Remote Similarity 0.6827 NPC474088
Remote Similarity 0.6822 NPC476950
Remote Similarity 0.6809 NPC473329
Remote Similarity 0.6794 NPC314098
Remote Similarity 0.6786 NPC212799
Remote Similarity 0.678 NPC302790
Remote Similarity 0.6769 NPC209389
Remote Similarity 0.6767 NPC253476
Remote Similarity 0.6765 NPC207554
Remote Similarity 0.6748 NPC313673
Remote Similarity 0.6746 NPC475915
Remote Similarity 0.6739 NPC277157
Remote Similarity 0.6738 NPC109787
Remote Similarity 0.6719 NPC192533
Remote Similarity 0.6716 NPC173295
Remote Similarity 0.6715 NPC471574
Remote Similarity 0.6714 NPC470440
Remote Similarity 0.6698 NPC229477
Remote Similarity 0.6667 NPC143516
Remote Similarity 0.6667 NPC30445
Remote Similarity 0.6667 NPC104070
Remote Similarity 0.6667 NPC12857
Remote Similarity 0.6643 NPC66936
Remote Similarity 0.6638 NPC474430
Remote Similarity 0.6635 NPC307456
Remote Similarity 0.6617 NPC476685
Remote Similarity 0.6617 NPC476687
Remote Similarity 0.6617 NPC476689
Remote Similarity 0.6615 NPC252794
Remote Similarity 0.661 NPC130898
Remote Similarity 0.661 NPC471447
Remote Similarity 0.661 NPC474804
Remote Similarity 0.661 NPC474973
Remote Similarity 0.6596 NPC324445
Remote Similarity 0.6594 NPC43477
Remote Similarity 0.6591 NPC194562
Remote Similarity 0.6581 NPC38262
Remote Similarity 0.6581 NPC275467
Remote Similarity 0.6577 NPC108800
Remote Similarity 0.6571 NPC136002
Remote Similarity 0.6565 NPC145754
Remote Similarity 0.6555 NPC434
Remote Similarity 0.6552 NPC281094
Remote Similarity 0.6549 NPC478186
Remote Similarity 0.6538 NPC475573
Remote Similarity 0.6538 NPC475289
Remote Similarity 0.6525 NPC473418
Remote Similarity 0.6522 NPC472243
Remote Similarity 0.6518 NPC71140
Remote Similarity 0.6512 NPC283130
Remote Similarity 0.6512 NPC328683
Remote Similarity 0.6509 NPC15839
Remote Similarity 0.6508 NPC264580
Remote Similarity 0.6508 NPC81561
Remote Similarity 0.6504 NPC314141
Remote Similarity 0.65 NPC473676
Remote Similarity 0.65 NPC478040
Remote Similarity 0.6496 NPC178681
Remote Similarity 0.6493 NPC40364
Remote Similarity 0.6486 NPC470926
Remote Similarity 0.6467 NPC478182
Remote Similarity 0.6463 NPC84317
Remote Similarity 0.6463 NPC469536
Remote Similarity 0.6455 NPC173991
Remote Similarity 0.6455 NPC176858
Remote Similarity 0.6454 NPC470822
Remote Similarity 0.6452 NPC246904
Remote Similarity 0.6449 NPC65408
Remote Similarity 0.6449 NPC169016
Remote Similarity 0.6447 NPC475248
Remote Similarity 0.6447 NPC63047
Remote Similarity 0.6443 NPC320064
Remote Similarity 0.6443 NPC315368
Remote Similarity 0.6439 NPC478079
Remote Similarity 0.6429 NPC148140
Remote Similarity 0.6419 NPC222029
Remote Similarity 0.6419 NPC104345
Remote Similarity 0.6419 NPC113946
Remote Similarity 0.6412 NPC79698
Remote Similarity 0.6403 NPC242933
Remote Similarity 0.6397 NPC184437
Remote Similarity 0.6396 NPC191444
Remote Similarity 0.6382 NPC214960
Remote Similarity 0.6382 NPC114637
Remote Similarity 0.6382 NPC279527
Remote Similarity 0.6377 NPC287358
Remote Similarity 0.6376 NPC293487
Remote Similarity 0.6376 NPC276085
Remote Similarity 0.6376 NPC154478
Remote Similarity 0.6364 NPC478039
Remote Similarity 0.6364 NPC355
Remote Similarity 0.6351 NPC29285
Remote Similarity 0.6349 NPC239357
Remote Similarity 0.6345 NPC144691
Remote Similarity 0.6343 NPC9856
Remote Similarity 0.6341 NPC475013
Remote Similarity 0.6338 NPC314186
Remote Similarity 0.6333 NPC68650
Remote Similarity 0.6333 NPC309531
Remote Similarity 0.6333 NPC472102
Remote Similarity 0.6327 NPC471132
Remote Similarity 0.6321 NPC231986
Remote Similarity 0.6319 NPC254798
Remote Similarity 0.6312 NPC472241
Remote Similarity 0.6291 NPC472120
Remote Similarity 0.6291 NPC472101
Remote Similarity 0.6291 NPC472117
Remote Similarity 0.6277 NPC313352
Remote Similarity 0.6273 NPC473031
Remote Similarity 0.6271 NPC329375
Remote Similarity 0.6267 NPC301163
Remote Similarity 0.6267 NPC471122
Remote Similarity 0.625 NPC98269
Remote Similarity 0.625 NPC476198
Remote Similarity 0.625 NPC220698
Remote Similarity 0.625 NPC167336
Remote Similarity 0.625 NPC313362
Remote Similarity 0.625 NPC325662
Remote Similarity 0.6241 NPC104483

Drug Structure

External Identifiers

TTD  
DrugBank   DB00265
ChEMBL   CHEMBL1200709
IUPHAR/BPS  
PharmaGKB   PA164745460
KEGG Drug   D01381
PubChem CID  
ChEBI  
CAS Number  483-63-6

Drug Properties

Molecular Weight  203.13
ALogP  1.1605
MLogP  2.67
XLogP  3.746
HDA  2
HBD  0
Rotatable Bonds  7
TPSA  20.31
RO5 Violation  0