Drug Information

Drug ID:  NPD9713
Drug Name:  Pemoline
Molecular Formula:  C9H8N2O2
Canonical SMILES:  OC1=NC(=N)OC1c1ccccc1
Standard InCHI:  InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)
Standard InCHIKey:  NRNCYVBFPDDJNE-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9713

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 0.7459 NPC476183
Intermediate Similarity 0.7458 NPC474544
Intermediate Similarity 0.7458 NPC1986
Intermediate Similarity 0.7398 NPC476184
Intermediate Similarity 0.7398 NPC476281
Intermediate Similarity 0.7327 NPC192623
Intermediate Similarity 0.7315 NPC265521
Intermediate Similarity 0.728 NPC476278
Intermediate Similarity 0.7257 NPC60373
Intermediate Similarity 0.7257 NPC154905
Intermediate Similarity 0.7222 NPC476260
Intermediate Similarity 0.7222 NPC476241
Intermediate Similarity 0.7182 NPC58674
Intermediate Similarity 0.717 NPC198747
Intermediate Similarity 0.7165 NPC476179
Intermediate Similarity 0.7165 NPC476125
Intermediate Similarity 0.7143 NPC107619
Intermediate Similarity 0.7115 NPC146703
Intermediate Similarity 0.7087 NPC117180
Intermediate Similarity 0.7054 NPC33168
Intermediate Similarity 0.7043 NPC91820
Intermediate Similarity 0.7043 NPC82426
Intermediate Similarity 0.7027 NPC20142
Intermediate Similarity 0.7027 NPC215351
Intermediate Similarity 0.7019 NPC99394
Intermediate Similarity 0.7019 NPC329319
Intermediate Similarity 0.7019 NPC103326
Intermediate Similarity 0.7019 NPC87299
Intermediate Similarity 0.7016 NPC5932
Intermediate Similarity 0.7009 NPC211237
Remote Similarity 0.6983 NPC148060
Remote Similarity 0.6972 NPC172128
Remote Similarity 0.6949 NPC277788
Remote Similarity 0.6944 NPC304760
Remote Similarity 0.6917 NPC307123
Remote Similarity 0.6917 NPC247018
Remote Similarity 0.6917 NPC97870
Remote Similarity 0.6887 NPC304538
Remote Similarity 0.6885 NPC120217
Remote Similarity 0.6864 NPC472316
Remote Similarity 0.6864 NPC475203
Remote Similarity 0.6864 NPC472315
Remote Similarity 0.6864 NPC474376
Remote Similarity 0.686 NPC185840
Remote Similarity 0.6857 NPC106313
Remote Similarity 0.6842 NPC226096
Remote Similarity 0.6842 NPC164514
Remote Similarity 0.6842 NPC108606
Remote Similarity 0.6842 NPC290515
Remote Similarity 0.6842 NPC303611
Remote Similarity 0.6838 NPC280616
Remote Similarity 0.6838 NPC171831
Remote Similarity 0.6838 NPC242913
Remote Similarity 0.6827 NPC309279
Remote Similarity 0.6818 NPC258627
Remote Similarity 0.6818 NPC316108
Remote Similarity 0.6814 NPC3371
Remote Similarity 0.681 NPC327226
Remote Similarity 0.678 NPC37714
Remote Similarity 0.678 NPC211551
Remote Similarity 0.678 NPC472919
Remote Similarity 0.678 NPC152384
Remote Similarity 0.6777 NPC323007
Remote Similarity 0.6762 NPC165212
Remote Similarity 0.675 NPC182549
Remote Similarity 0.675 NPC114741
Remote Similarity 0.6724 NPC316797
Remote Similarity 0.6723 NPC136962
Remote Similarity 0.6723 NPC37115
Remote Similarity 0.6721 NPC166837
Remote Similarity 0.6699 NPC66655
Remote Similarity 0.6695 NPC226778
Remote Similarity 0.6695 NPC147000
Remote Similarity 0.6695 NPC150254
Remote Similarity 0.6695 NPC304761
Remote Similarity 0.6693 NPC14950
Remote Similarity 0.6667 NPC318154
Remote Similarity 0.6667 NPC266389
Remote Similarity 0.6667 NPC216605
Remote Similarity 0.6667 NPC122245
Remote Similarity 0.6667 NPC194034
Remote Similarity 0.6667 NPC251306
Remote Similarity 0.6667 NPC58616
Remote Similarity 0.6641 NPC474479
Remote Similarity 0.6641 NPC160120
Remote Similarity 0.6641 NPC471308
Remote Similarity 0.6641 NPC17388
Remote Similarity 0.6641 NPC53596
Remote Similarity 0.6641 NPC289330
Remote Similarity 0.6639 NPC264784
Remote Similarity 0.6638 NPC472318
Remote Similarity 0.6638 NPC100870
Remote Similarity 0.6638 NPC98911
Remote Similarity 0.6636 NPC325441
Remote Similarity 0.6636 NPC172984
Remote Similarity 0.6617 NPC101372
Remote Similarity 0.6617 NPC191302
Remote Similarity 0.661 NPC234305
Remote Similarity 0.661 NPC160382
Remote Similarity 0.661 NPC178902
Remote Similarity 0.6607 NPC226438
Remote Similarity 0.6607 NPC245259
Remote Similarity 0.6604 NPC133050
Remote Similarity 0.6589 NPC324702
Remote Similarity 0.6589 NPC83279
Remote Similarity 0.6589 NPC183262
Remote Similarity 0.6587 NPC2265
Remote Similarity 0.6585 NPC474314
Remote Similarity 0.6585 NPC158282
Remote Similarity 0.6585 NPC269340
Remote Similarity 0.6583 NPC231705
Remote Similarity 0.6581 NPC228400
Remote Similarity 0.6581 NPC214200
Remote Similarity 0.6577 NPC1793
Remote Similarity 0.6571 NPC168861
Remote Similarity 0.6569 NPC108218
Remote Similarity 0.6562 NPC43275
Remote Similarity 0.6557 NPC276061
Remote Similarity 0.6557 NPC24777
Remote Similarity 0.6557 NPC258056
Remote Similarity 0.6557 NPC474148
Remote Similarity 0.6555 NPC194390
Remote Similarity 0.6555 NPC88267
Remote Similarity 0.6555 NPC224610
Remote Similarity 0.6555 NPC113326
Remote Similarity 0.6552 NPC315921
Remote Similarity 0.6552 NPC160548
Remote Similarity 0.6552 NPC210529
Remote Similarity 0.6552 NPC175852
Remote Similarity 0.6545 NPC471638
Remote Similarity 0.6545 NPC89377
Remote Similarity 0.6532 NPC265002
Remote Similarity 0.6515 NPC62101
Remote Similarity 0.6515 NPC325013
Remote Similarity 0.6515 NPC95733
Remote Similarity 0.6512 NPC326232
Remote Similarity 0.6509 NPC328178
Remote Similarity 0.6508 NPC37302
Remote Similarity 0.6504 NPC30563
Remote Similarity 0.6504 NPC474149
Remote Similarity 0.6493 NPC153990
Remote Similarity 0.6493 NPC311753
Remote Similarity 0.6491 NPC138117
Remote Similarity 0.6491 NPC325292
Remote Similarity 0.6489 NPC471315
Remote Similarity 0.6489 NPC471314
Remote Similarity 0.6484 NPC237420
Remote Similarity 0.6484 NPC314992
Remote Similarity 0.648 NPC172525
Remote Similarity 0.6475 NPC146530
Remote Similarity 0.6475 NPC153690
Remote Similarity 0.6471 NPC114102
Remote Similarity 0.6466 NPC141739
Remote Similarity 0.6466 NPC325499
Remote Similarity 0.6466 NPC136112
Remote Similarity 0.6466 NPC320242
Remote Similarity 0.6466 NPC29477
Remote Similarity 0.646 NPC300017
Remote Similarity 0.6455 NPC93843
Remote Similarity 0.6455 NPC474211
Remote Similarity 0.6452 NPC234376
Remote Similarity 0.6441 NPC328793
Remote Similarity 0.6439 NPC211218
Remote Similarity 0.6435 NPC161972
Remote Similarity 0.6435 NPC303045
Remote Similarity 0.6434 NPC283760
Remote Similarity 0.6429 NPC220893
Remote Similarity 0.6429 NPC142599
Remote Similarity 0.6429 NPC118202
Remote Similarity 0.6429 NPC173443
Remote Similarity 0.6429 NPC470877
Remote Similarity 0.6429 NPC470550
Remote Similarity 0.6423 NPC145638
Remote Similarity 0.6423 NPC290566
Remote Similarity 0.6423 NPC93882
Remote Similarity 0.6423 NPC130595
Remote Similarity 0.6422 NPC168855
Remote Similarity 0.6417 NPC108875
Remote Similarity 0.6417 NPC85977
Remote Similarity 0.6417 NPC38079
Remote Similarity 0.6403 NPC64205
Remote Similarity 0.6403 NPC6570
Remote Similarity 0.6403 NPC237227
Remote Similarity 0.64 NPC273814
Remote Similarity 0.6393 NPC475465
Remote Similarity 0.6393 NPC472314
Remote Similarity 0.6393 NPC142297
Remote Similarity 0.6389 NPC475199
Remote Similarity 0.6389 NPC283012
Remote Similarity 0.6385 NPC263835
Remote Similarity 0.6385 NPC112823
Remote Similarity 0.6379 NPC21959
Remote Similarity 0.6379 NPC25565
Remote Similarity 0.6379 NPC313650
Remote Similarity 0.6378 NPC317254
Remote Similarity 0.6378 NPC303370
Remote Similarity 0.6377 NPC6854
Remote Similarity 0.6377 NPC313737
Remote Similarity 0.6377 NPC285078
Remote Similarity 0.6373 NPC208302

Drug Structure

External Identifiers

TTD   DIB012469
DrugBank   DB01230
ChEMBL   CHEMBL1177
IUPHAR/BPS  
PharmaGKB   PA450836
KEGG Drug   D00744
PubChem CID  
ChEBI   7953
CAS Number  2152-34-3

Drug Properties

Molecular Weight  176.06
ALogP  -0.2994
MLogP  2.01
XLogP  2.612
HDA  4
HBD  2
Rotatable Bonds  2
TPSA  65.67
RO5 Violation  0