Drug Information

Drug ID:  NPD6299
Drug Name:  Gentian Violet
Molecular Formula:  C25H30N3.ClH
Canonical SMILES:  C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1)C.[Cl-]
Standard InCHI:  InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1
Standard InCHIKey:  ZXJXZNDDNMQXFV-UHFFFAOYSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6299

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 0.8571 NPC192209
High Similarity 0.8545 NPC187036
Intermediate Similarity 0.8381 NPC291610
Intermediate Similarity 0.8378 NPC296163
Intermediate Similarity 0.8246 NPC313449
Intermediate Similarity 0.807 NPC288232
Intermediate Similarity 0.7928 NPC302790
Intermediate Similarity 0.7742 NPC9856
Intermediate Similarity 0.7647 NPC226143
Intermediate Similarity 0.7596 NPC191444
Intermediate Similarity 0.7563 NPC264580
Intermediate Similarity 0.7561 NPC122718
Intermediate Similarity 0.7538 NPC251722
Intermediate Similarity 0.7538 NPC314102
Intermediate Similarity 0.7522 NPC434
Intermediate Similarity 0.75 NPC176858
Intermediate Similarity 0.744 NPC476950
Intermediate Similarity 0.7436 NPC314141
Intermediate Similarity 0.7417 NPC81561
Intermediate Similarity 0.7381 NPC150863
Intermediate Similarity 0.7377 NPC215519
Intermediate Similarity 0.7355 NPC54102
Intermediate Similarity 0.7355 NPC162689
Intermediate Similarity 0.7344 NPC53044
Intermediate Similarity 0.7333 NPC148140
Intermediate Similarity 0.7264 NPC78154
Intermediate Similarity 0.7238 NPC30445
Intermediate Similarity 0.7236 NPC475915
Intermediate Similarity 0.7217 NPC79618
Intermediate Similarity 0.7196 NPC470926
Intermediate Similarity 0.7188 NPC280807
Intermediate Similarity 0.7188 NPC472245
Intermediate Similarity 0.7155 NPC164802
Intermediate Similarity 0.7099 NPC184437
Intermediate Similarity 0.7087 NPC252794
Intermediate Similarity 0.7075 NPC111233
Intermediate Similarity 0.7054 NPC314431
Intermediate Similarity 0.7031 NPC478079
Remote Similarity 0.6992 NPC325599
Remote Similarity 0.696 NPC257490
Remote Similarity 0.6952 NPC229477
Remote Similarity 0.6923 NPC134825
Remote Similarity 0.6917 NPC300299
Remote Similarity 0.6912 NPC104483
Remote Similarity 0.6911 NPC476566
Remote Similarity 0.6906 NPC469735
Remote Similarity 0.69 NPC271642
Remote Similarity 0.6899 NPC145754
Remote Similarity 0.6894 NPC179365
Remote Similarity 0.6894 NPC475450
Remote Similarity 0.6889 NPC83214
Remote Similarity 0.6889 NPC150259
Remote Similarity 0.6884 NPC20144
Remote Similarity 0.687 NPC474430
Remote Similarity 0.6866 NPC198988
Remote Similarity 0.6861 NPC59084
Remote Similarity 0.6861 NPC2949
Remote Similarity 0.686 NPC57051
Remote Similarity 0.6857 NPC469740
Remote Similarity 0.6855 NPC471402
Remote Similarity 0.6855 NPC240136
Remote Similarity 0.6855 NPC297486
Remote Similarity 0.6852 NPC173991
Remote Similarity 0.6838 NPC169433
Remote Similarity 0.6831 NPC33421
Remote Similarity 0.6818 NPC282398
Remote Similarity 0.6818 NPC22079
Remote Similarity 0.6818 NPC108800
Remote Similarity 0.6812 NPC63157
Remote Similarity 0.6812 NPC473868
Remote Similarity 0.6809 NPC21605
Remote Similarity 0.68 NPC291962
Remote Similarity 0.68 NPC91958
Remote Similarity 0.68 NPC177684
Remote Similarity 0.68 NPC98976
Remote Similarity 0.6797 NPC46358
Remote Similarity 0.6788 NPC32002
Remote Similarity 0.6788 NPC316811
Remote Similarity 0.6788 NPC315348
Remote Similarity 0.6788 NPC471574
Remote Similarity 0.6788 NPC88097
Remote Similarity 0.6783 NPC239854
Remote Similarity 0.6769 NPC250361
Remote Similarity 0.6746 NPC112373
Remote Similarity 0.6746 NPC161956
Remote Similarity 0.6746 NPC317564
Remote Similarity 0.6746 NPC258531
Remote Similarity 0.6744 NPC470343
Remote Similarity 0.6744 NPC476322
Remote Similarity 0.6744 NPC472244
Remote Similarity 0.6742 NPC473587
Remote Similarity 0.6731 NPC307456
Remote Similarity 0.6719 NPC41174
Remote Similarity 0.6716 NPC473930
Remote Similarity 0.6715 NPC472243
Remote Similarity 0.6713 NPC206592
Remote Similarity 0.6698 NPC169016
Remote Similarity 0.6696 NPC329430
Remote Similarity 0.6692 NPC475428
Remote Similarity 0.6692 NPC69914
Remote Similarity 0.6691 NPC478040
Remote Similarity 0.6691 NPC325252
Remote Similarity 0.6667 NPC473762
Remote Similarity 0.6667 NPC73767
Remote Similarity 0.6667 NPC473031
Remote Similarity 0.6667 NPC290094
Remote Similarity 0.6667 NPC262295
Remote Similarity 0.6667 NPC473417
Remote Similarity 0.6644 NPC51054
Remote Similarity 0.6643 NPC314186
Remote Similarity 0.6643 NPC136002
Remote Similarity 0.6641 NPC48564
Remote Similarity 0.6641 NPC265605
Remote Similarity 0.6641 NPC469949
Remote Similarity 0.6641 NPC182570
Remote Similarity 0.6641 NPC476140
Remote Similarity 0.6636 NPC476160
Remote Similarity 0.6619 NPC238499
Remote Similarity 0.6619 NPC469768
Remote Similarity 0.6619 NPC469784
Remote Similarity 0.6619 NPC469767
Remote Similarity 0.6619 NPC469783
Remote Similarity 0.6619 NPC469780
Remote Similarity 0.6619 NPC469761
Remote Similarity 0.6619 NPC469779
Remote Similarity 0.6617 NPC476131
Remote Similarity 0.661 NPC474695
Remote Similarity 0.6604 NPC119677
Remote Similarity 0.6604 NPC15839
Remote Similarity 0.6604 NPC104070
Remote Similarity 0.6597 NPC40070
Remote Similarity 0.6594 NPC243162
Remote Similarity 0.6593 NPC313352
Remote Similarity 0.6587 NPC228515
Remote Similarity 0.6574 NPC203076
Remote Similarity 0.6571 NPC469766
Remote Similarity 0.6569 NPC218268
Remote Similarity 0.656 NPC313673
Remote Similarity 0.656 NPC147957
Remote Similarity 0.6554 NPC318065
Remote Similarity 0.6554 NPC206819
Remote Similarity 0.6554 NPC56765
Remote Similarity 0.6554 NPC6436
Remote Similarity 0.6552 NPC470233
Remote Similarity 0.6549 NPC478039
Remote Similarity 0.6549 NPC469525
Remote Similarity 0.6547 NPC110126
Remote Similarity 0.6547 NPC2823
Remote Similarity 0.6535 NPC143603
Remote Similarity 0.6522 NPC84911
Remote Similarity 0.6519 NPC256893
Remote Similarity 0.6515 NPC169625
Remote Similarity 0.6515 NPC202957
Remote Similarity 0.65 NPC472241
Remote Similarity 0.6486 NPC286427
Remote Similarity 0.6483 NPC53947
Remote Similarity 0.648 NPC143156
Remote Similarity 0.6475 NPC130251
Remote Similarity 0.6466 NPC213774
Remote Similarity 0.6463 NPC476219
Remote Similarity 0.6462 NPC329825
Remote Similarity 0.646 NPC476483
Remote Similarity 0.6458 NPC477134
Remote Similarity 0.6449 NPC96102
Remote Similarity 0.6449 NPC29886
Remote Similarity 0.6449 NPC261195
Remote Similarity 0.6446 NPC77294
Remote Similarity 0.6444 NPC476689
Remote Similarity 0.6444 NPC476685
Remote Similarity 0.6444 NPC476687
Remote Similarity 0.6443 NPC475990
Remote Similarity 0.6443 NPC474880
Remote Similarity 0.6443 NPC221786
Remote Similarity 0.6442 NPC12857
Remote Similarity 0.6441 NPC178681
Remote Similarity 0.6439 NPC245244
Remote Similarity 0.6439 NPC166424
Remote Similarity 0.6439 NPC146373
Remote Similarity 0.6438 NPC117032
Remote Similarity 0.6434 NPC470440
Remote Similarity 0.6429 NPC301760
Remote Similarity 0.6429 NPC312092
Remote Similarity 0.6423 NPC27802
Remote Similarity 0.6418 NPC89490
Remote Similarity 0.6417 NPC473498
Remote Similarity 0.6415 NPC231986
Remote Similarity 0.6414 NPC124005
Remote Similarity 0.6412 NPC192533
Remote Similarity 0.6404 NPC108339
Remote Similarity 0.6403 NPC125746
Remote Similarity 0.6403 NPC105127
Remote Similarity 0.64 NPC229173
Remote Similarity 0.64 NPC215584
Remote Similarity 0.64 NPC44773
Remote Similarity 0.64 NPC205652
Remote Similarity 0.6397 NPC101165
Remote Similarity 0.6396 NPC470877
Remote Similarity 0.6395 NPC200743
Remote Similarity 0.6389 NPC288838
Remote Similarity 0.6385 NPC268534

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  372.24
ALogP  -0.918
MLogP  3.88
XLogP  5.517
HDA  2
HBD  0
Rotatable Bonds  10
TPSA  9.49
RO5 Violation  1