Drug Information

Drug ID:  NPD2521
Drug Name:  Promethazine
Molecular Formula:  C17H20N2S
Canonical SMILES:  CN(C(CN1c2ccccc2Sc2c1cccc2)C)C
Standard InCHI:  InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
Standard InCHIKey:  PWWVAXIEGOYWEE-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD2521

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 0.8598 NPC328877
Intermediate Similarity 0.8361 NPC473417
Intermediate Similarity 0.7748 NPC291610
Intermediate Similarity 0.705 NPC320863
Intermediate Similarity 0.7009 NPC229477
Remote Similarity 0.68 NPC218710
Remote Similarity 0.6744 NPC475915
Remote Similarity 0.6736 NPC321617
Remote Similarity 0.6667 NPC134825
Remote Similarity 0.664 NPC296163
Remote Similarity 0.6562 NPC192209
Remote Similarity 0.6434 NPC313449
Remote Similarity 0.6423 NPC20322
Remote Similarity 0.6378 NPC187036
Remote Similarity 0.6371 NPC302790
Remote Similarity 0.637 NPC273714
Remote Similarity 0.6348 NPC470926
Remote Similarity 0.6324 NPC469949
Remote Similarity 0.6279 NPC143156
Remote Similarity 0.6279 NPC288232
Remote Similarity 0.626 NPC313362
Remote Similarity 0.625 NPC252794
Remote Similarity 0.623 NPC474430
Remote Similarity 0.6228 NPC297532
Remote Similarity 0.6198 NPC326792
Remote Similarity 0.6183 NPC31651
Remote Similarity 0.616 NPC79618
Remote Similarity 0.616 NPC434
Remote Similarity 0.6136 NPC264580
Remote Similarity 0.6132 NPC66775
Remote Similarity 0.6087 NPC476950
Remote Similarity 0.6034 NPC315403
Remote Similarity 0.6 NPC287895
Remote Similarity 0.6 NPC9856
Remote Similarity 0.5985 NPC125416
Remote Similarity 0.5984 NPC75496
Remote Similarity 0.5971 NPC476140
Remote Similarity 0.597 NPC226143
Remote Similarity 0.5929 NPC328590
Remote Similarity 0.5926 NPC301874
Remote Similarity 0.5917 NPC329430
Remote Similarity 0.5915 NPC53044
Remote Similarity 0.5909 NPC161108
Remote Similarity 0.5906 NPC20144
Remote Similarity 0.5899 NPC69277
Remote Similarity 0.5893 NPC307456
Remote Similarity 0.589 NPC251722
Remote Similarity 0.589 NPC314102
Remote Similarity 0.5887 NPC239854
Remote Similarity 0.5882 NPC257490
Remote Similarity 0.5865 NPC313673
Remote Similarity 0.5862 NPC43655
Remote Similarity 0.5857 NPC145754
Remote Similarity 0.5857 NPC151779
Remote Similarity 0.5854 NPC213774
Remote Similarity 0.5849 NPC271732
Remote Similarity 0.5839 NPC88121
Remote Similarity 0.5833 NPC473901
Remote Similarity 0.5816 NPC321053
Remote Similarity 0.5811 NPC88097
Remote Similarity 0.5789 NPC15839
Remote Similarity 0.5789 NPC104070
Remote Similarity 0.5778 NPC81561
Remote Similarity 0.5772 NPC317642
Remote Similarity 0.5763 NPC107135
Remote Similarity 0.5753 NPC198988
Remote Similarity 0.5745 NPC135488
Remote Similarity 0.5745 NPC478079
Remote Similarity 0.5736 NPC164802
Remote Similarity 0.5736 NPC231655
Remote Similarity 0.5735 NPC162689
Remote Similarity 0.5735 NPC177684
Remote Similarity 0.5735 NPC54102
Remote Similarity 0.5735 NPC291962
Remote Similarity 0.5728 NPC22627
Remote Similarity 0.5727 NPC271642
Remote Similarity 0.5724 NPC184437
Remote Similarity 0.5714 NPC191444
Remote Similarity 0.5714 NPC325252
Remote Similarity 0.5714 NPC122718
Remote Similarity 0.5705 NPC470301
Remote Similarity 0.5704 NPC148140
Remote Similarity 0.5696 NPC469897
Remote Similarity 0.5693 NPC161956
Remote Similarity 0.5693 NPC258531
Remote Similarity 0.5693 NPC112373
Remote Similarity 0.5683 NPC56856
Remote Similarity 0.5677 NPC40070
Remote Similarity 0.5646 NPC325599
Remote Similarity 0.5646 NPC471123
Remote Similarity 0.5645 NPC120203
Remote Similarity 0.5638 NPC130251
Remote Similarity 0.5636 NPC98976
Remote Similarity 0.563 NPC176858
Remote Similarity 0.5629 NPC63157
Remote Similarity 0.5629 NPC473868
Remote Similarity 0.5625 NPC473418
Remote Similarity 0.5621 NPC469735
Remote Similarity 0.5616 NPC313352
Remote Similarity 0.5612 NPC48564
Remote Similarity 0.5612 NPC265605
Remote Similarity 0.5612 NPC182570
Remote Similarity 0.5612 NPC268534
Remote Similarity 0.5603 NPC169016
Remote Similarity 0.5603 NPC476322
Remote Similarity 0.56 NPC104483
Remote Similarity 0.56 NPC186284
Remote Similarity 0.56 NPC22082

Drug Structure

External Identifiers

TTD   DAP000334
DrugBank   DB01069
ChEMBL   CHEMBL643
IUPHAR/BPS   7282
PharmaGKB   PA451128
KEGG Drug   D00494
PubChem CID   4927
ChEBI   8461
CAS Number  60-87-7

Drug Properties

Molecular Weight  284.13
ALogP  0.8341
MLogP  3
XLogP  4.463
HDA  2
HBD  0
Rotatable Bonds  6
TPSA  31.78
RO5 Violation  0