Drug Information

Drug ID:  NPD9100
Drug Name:  Isoniazid
Molecular Formula:  C6H7N3O
Canonical SMILES:  NNC(=O)c1ccncc1
Standard InCHI:  InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
Standard InCHIKey:  QRXWMOHMRWLFEY-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9100

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 NPC330326
Intermediate Similarity 0.8222 NPC471589
Intermediate Similarity 0.8014 NPC114310
Intermediate Similarity 0.777 NPC105811
Intermediate Similarity 0.7755 NPC467188
Intermediate Similarity 0.7717 NPC76540
Intermediate Similarity 0.7698 NPC313823
Intermediate Similarity 0.7692 NPC235843
Intermediate Similarity 0.7674 NPC27802
Intermediate Similarity 0.7639 NPC65408
Intermediate Similarity 0.7616 NPC70406
Intermediate Similarity 0.7606 NPC322488
Intermediate Similarity 0.755 NPC313889
Intermediate Similarity 0.752 NPC83987
Intermediate Similarity 0.7516 NPC229055
Intermediate Similarity 0.75 NPC472260
Intermediate Similarity 0.7468 NPC74357
Intermediate Similarity 0.7451 NPC251391
Intermediate Similarity 0.745 NPC230085
Intermediate Similarity 0.745 NPC159630
Intermediate Similarity 0.7419 NPC213914
Intermediate Similarity 0.7403 NPC209362
Intermediate Similarity 0.74 NPC167400
Intermediate Similarity 0.7376 NPC306397
Intermediate Similarity 0.7324 NPC89490
Intermediate Similarity 0.7303 NPC112741
Intermediate Similarity 0.7286 NPC27740
Intermediate Similarity 0.7279 NPC471402
Intermediate Similarity 0.7279 NPC240136
Intermediate Similarity 0.7279 NPC297486
Intermediate Similarity 0.7273 NPC329896
Intermediate Similarity 0.7273 NPC475090
Intermediate Similarity 0.7273 NPC475105
Intermediate Similarity 0.7255 NPC123906
Intermediate Similarity 0.7234 NPC166424
Intermediate Similarity 0.7234 NPC146373
Intermediate Similarity 0.7234 NPC245244
Intermediate Similarity 0.7226 NPC91958
Intermediate Similarity 0.7226 NPC143603
Intermediate Similarity 0.7214 NPC290094
Intermediate Similarity 0.7194 NPC182570
Intermediate Similarity 0.7194 NPC48564
Intermediate Similarity 0.7194 NPC265605
Intermediate Similarity 0.7176 NPC231655
Intermediate Similarity 0.7153 NPC71236
Intermediate Similarity 0.7143 NPC291517
Intermediate Similarity 0.7143 NPC23215
Intermediate Similarity 0.7133 NPC471313
Intermediate Similarity 0.7133 NPC212125
Intermediate Similarity 0.7133 NPC471311
Intermediate Similarity 0.7132 NPC84268
Intermediate Similarity 0.7115 NPC312860
Intermediate Similarity 0.7115 NPC107287
Intermediate Similarity 0.7097 NPC473878
Intermediate Similarity 0.707 NPC263455
Intermediate Similarity 0.7063 NPC169625
Intermediate Similarity 0.7063 NPC202957
Intermediate Similarity 0.7055 NPC471322
Intermediate Similarity 0.7055 NPC324611
Intermediate Similarity 0.7044 NPC80681
Intermediate Similarity 0.7042 NPC476322
Intermediate Similarity 0.7019 NPC265100
Intermediate Similarity 0.7014 NPC165370
Remote Similarity 0.6986 NPC282398
Remote Similarity 0.6986 NPC315320
Remote Similarity 0.698 NPC29702
Remote Similarity 0.6975 NPC42372
Remote Similarity 0.6975 NPC233380
Remote Similarity 0.6972 NPC46358
Remote Similarity 0.6968 NPC100726
Remote Similarity 0.6939 NPC256893
Remote Similarity 0.6939 NPC101165
Remote Similarity 0.6937 NPC113812
Remote Similarity 0.6933 NPC114637
Remote Similarity 0.6933 NPC472288
Remote Similarity 0.6903 NPC302159
Remote Similarity 0.6879 NPC471655
Remote Similarity 0.6861 NPC473901
Remote Similarity 0.6852 NPC242116
Remote Similarity 0.6832 NPC293487
Remote Similarity 0.6829 NPC41717
Remote Similarity 0.681 NPC478184
Remote Similarity 0.6803 NPC476131
Remote Similarity 0.679 NPC473706
Remote Similarity 0.6788 NPC70949
Remote Similarity 0.6786 NPC476419
Remote Similarity 0.6783 NPC329825
Remote Similarity 0.6757 NPC69914
Remote Similarity 0.6748 NPC478185
Remote Similarity 0.6746 NPC237188
Remote Similarity 0.6744 NPC477003
Remote Similarity 0.673 NPC470679
Remote Similarity 0.673 NPC217021
Remote Similarity 0.6728 NPC474492
Remote Similarity 0.6726 NPC293216
Remote Similarity 0.6726 NPC469529
Remote Similarity 0.6711 NPC471312
Remote Similarity 0.6707 NPC273532
Remote Similarity 0.6707 NPC478182
Remote Similarity 0.669 NPC11863
Remote Similarity 0.6687 NPC470680
Remote Similarity 0.6687 NPC100104
Remote Similarity 0.6667 NPC73994
Remote Similarity 0.6647 NPC284775
Remote Similarity 0.6647 NPC157583
Remote Similarity 0.6647 NPC83774
Remote Similarity 0.6644 NPC151489
Remote Similarity 0.6628 NPC191415
Remote Similarity 0.6627 NPC478183
Remote Similarity 0.6627 NPC56233
Remote Similarity 0.6603 NPC190296
Remote Similarity 0.66 NPC82295
Remote Similarity 0.659 NPC102755
Remote Similarity 0.657 NPC61011
Remote Similarity 0.6552 NPC56856
Remote Similarity 0.6548 NPC32534
Remote Similarity 0.6541 NPC477974
Remote Similarity 0.6538 NPC476454
Remote Similarity 0.6536 NPC96102
Remote Similarity 0.6536 NPC328029
Remote Similarity 0.6532 NPC470677
Remote Similarity 0.6519 NPC159856
Remote Similarity 0.6519 NPC314372
Remote Similarity 0.6517 NPC476460
Remote Similarity 0.6509 NPC249614
Remote Similarity 0.65 NPC102664
Remote Similarity 0.6497 NPC103119
Remote Similarity 0.6494 NPC84911
Remote Similarity 0.6494 NPC314102
Remote Similarity 0.6494 NPC105127
Remote Similarity 0.6494 NPC251722
Remote Similarity 0.6486 NPC135488
Remote Similarity 0.648 NPC216550
Remote Similarity 0.6477 NPC118084
Remote Similarity 0.6474 NPC471997
Remote Similarity 0.6457 NPC110158
Remote Similarity 0.6457 NPC46895
Remote Similarity 0.6456 NPC471323
Remote Similarity 0.645 NPC91895
Remote Similarity 0.6444 NPC326422
Remote Similarity 0.6442 NPC33229
Remote Similarity 0.6429 NPC261195
Remote Similarity 0.6429 NPC29886
Remote Similarity 0.6415 NPC470440
Remote Similarity 0.641 NPC315348
Remote Similarity 0.641 NPC316811
Remote Similarity 0.641 NPC32002
Remote Similarity 0.641 NPC73767
Remote Similarity 0.641 NPC110126
Remote Similarity 0.6409 NPC135950
Remote Similarity 0.6407 NPC274981
Remote Similarity 0.6382 NPC174421
Remote Similarity 0.638 NPC200214
Remote Similarity 0.6379 NPC317010
Remote Similarity 0.6379 NPC24864
Remote Similarity 0.6375 NPC63545
Remote Similarity 0.6369 NPC230002
Remote Similarity 0.6369 NPC469761
Remote Similarity 0.6369 NPC279081
Remote Similarity 0.6369 NPC238499
Remote Similarity 0.6369 NPC469779
Remote Similarity 0.6369 NPC469767
Remote Similarity 0.6369 NPC469780
Remote Similarity 0.6369 NPC469784
Remote Similarity 0.6369 NPC469783
Remote Similarity 0.6369 NPC469768
Remote Similarity 0.6364 NPC207851
Remote Similarity 0.6364 NPC467063
Remote Similarity 0.6358 NPC240088
Remote Similarity 0.6358 NPC24678
Remote Similarity 0.6358 NPC473380
Remote Similarity 0.6358 NPC105818
Remote Similarity 0.6348 NPC278434
Remote Similarity 0.6346 NPC169433
Remote Similarity 0.634 NPC20021
Remote Similarity 0.6339 NPC106824
Remote Similarity 0.6335 NPC469811
Remote Similarity 0.6335 NPC179787
Remote Similarity 0.6335 NPC471957
Remote Similarity 0.6335 NPC201380
Remote Similarity 0.6329 NPC469766
Remote Similarity 0.6322 NPC265710
Remote Similarity 0.6322 NPC12649
Remote Similarity 0.6316 NPC213774
Remote Similarity 0.6316 NPC54214
Remote Similarity 0.6313 NPC255909
Remote Similarity 0.6307 NPC470205
Remote Similarity 0.6296 NPC321911
Remote Similarity 0.6286 NPC477042
Remote Similarity 0.6286 NPC16659
Remote Similarity 0.6282 NPC150259
Remote Similarity 0.628 NPC73952
Remote Similarity 0.628 NPC469765
Remote Similarity 0.628 NPC469760
Remote Similarity 0.628 NPC259644
Remote Similarity 0.628 NPC469763
Remote Similarity 0.628 NPC469786
Remote Similarity 0.628 NPC25008
Remote Similarity 0.6278 NPC469489
Remote Similarity 0.6278 NPC154339

Drug Structure

External Identifiers

TTD   DAP000011
DrugBank   DB00951
ChEMBL   CHEMBL64
IUPHAR/BPS  
PharmaGKB   PA450112
KEGG Drug   D00346
PubChem CID   3767
ChEBI   6030
CAS Number  54-85-3

Drug Properties

Molecular Weight  137.06
ALogP  -1.2303
MLogP  1.68
XLogP  -0.571
HDA  4
HBD  2
Rotatable Bonds  3
TPSA  68.01
RO5 Violation  0