Drug Information

Drug ID:  NPD1028
Drug Name:  Tetrahydrozoline
Molecular Formula:  C13H16N2
Canonical SMILES:  C1CN=C(N1)C1CCCc2c1cccc2
Standard InCHI:  InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)
Standard InCHIKey:  BYJAVTDNIXVSPW-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1028

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 0.9062 NPC7067
Intermediate Similarity 0.7767 NPC469330
Intermediate Similarity 0.7358 NPC108339
Intermediate Similarity 0.7264 NPC322040
Intermediate Similarity 0.7255 NPC258046
Intermediate Similarity 0.7228 NPC133162
Intermediate Similarity 0.7228 NPC169016
Intermediate Similarity 0.7196 NPC329430
Intermediate Similarity 0.713 NPC471319
Intermediate Similarity 0.713 NPC471320
Intermediate Similarity 0.7113 NPC139658
Remote Similarity 0.6961 NPC119677
Remote Similarity 0.6857 NPC60408
Remote Similarity 0.6855 NPC273830
Remote Similarity 0.6842 NPC469974
Remote Similarity 0.6771 NPC229235
Remote Similarity 0.6696 NPC275467
Remote Similarity 0.6667 NPC276699
Remote Similarity 0.6635 NPC104070
Remote Similarity 0.6634 NPC12857
Remote Similarity 0.661 NPC164802
Remote Similarity 0.6606 NPC470926
Remote Similarity 0.6566 NPC122327
Remote Similarity 0.6566 NPC113000
Remote Similarity 0.6566 NPC112609
Remote Similarity 0.6535 NPC290638
Remote Similarity 0.6514 NPC316108
Remote Similarity 0.6504 NPC288232
Remote Similarity 0.6465 NPC244738
Remote Similarity 0.6462 NPC477937
Remote Similarity 0.6457 NPC71684
Remote Similarity 0.6457 NPC475915
Remote Similarity 0.6449 NPC203076
Remote Similarity 0.6442 NPC231986
Remote Similarity 0.6435 NPC474582
Remote Similarity 0.64 NPC192209
Remote Similarity 0.6389 NPC471638
Remote Similarity 0.6373 NPC98269
Remote Similarity 0.6373 NPC325662
Remote Similarity 0.6356 NPC474695
Remote Similarity 0.635 NPC132636
Remote Similarity 0.632 NPC313673
Remote Similarity 0.6303 NPC473498
Remote Similarity 0.6283 NPC303045
Remote Similarity 0.6283 NPC161972
Remote Similarity 0.6275 NPC271642
Remote Similarity 0.6263 NPC219246
Remote Similarity 0.6239 NPC329375
Remote Similarity 0.6239 NPC239854
Remote Similarity 0.622 NPC264580
Remote Similarity 0.6216 NPC172128
Remote Similarity 0.6198 NPC77294
Remote Similarity 0.6182 NPC12429
Remote Similarity 0.6176 NPC98976
Remote Similarity 0.6174 NPC311242
Remote Similarity 0.6174 NPC472258
Remote Similarity 0.6167 NPC327481
Remote Similarity 0.6161 NPC245259
Remote Similarity 0.6161 NPC226438
Remote Similarity 0.6154 NPC469457
Remote Similarity 0.6139 NPC54269
Remote Similarity 0.6126 NPC470877
Remote Similarity 0.61 NPC251490
Remote Similarity 0.6098 NPC319579
Remote Similarity 0.6094 NPC320656
Remote Similarity 0.6091 NPC473031
Remote Similarity 0.6087 NPC25565
Remote Similarity 0.6082 NPC155172
Remote Similarity 0.608 NPC314141
Remote Similarity 0.608 NPC296163
Remote Similarity 0.6078 NPC299134
Remote Similarity 0.6075 NPC14326
Remote Similarity 0.6071 NPC141139
Remote Similarity 0.6071 NPC74936
Remote Similarity 0.6071 NPC78041
Remote Similarity 0.6071 NPC159178
Remote Similarity 0.6071 NPC471307
Remote Similarity 0.6071 NPC209764
Remote Similarity 0.6071 NPC121872
Remote Similarity 0.6063 NPC470544
Remote Similarity 0.6042 NPC71009
Remote Similarity 0.6034 NPC475439
Remote Similarity 0.6034 NPC473501
Remote Similarity 0.6016 NPC470545
Remote Similarity 0.6 NPC204141
Remote Similarity 0.6 NPC246822
Remote Similarity 0.6 NPC213570
Remote Similarity 0.6 NPC139416
Remote Similarity 0.5985 NPC194857
Remote Similarity 0.5985 NPC325479
Remote Similarity 0.5985 NPC32858
Remote Similarity 0.598 NPC1901
Remote Similarity 0.5972 NPC314114
Remote Similarity 0.5969 NPC470546
Remote Similarity 0.5952 NPC187036
Remote Similarity 0.595 NPC474559
Remote Similarity 0.595 NPC143516
Remote Similarity 0.5942 NPC101165
Remote Similarity 0.5941 NPC72670
Remote Similarity 0.5941 NPC263385
Remote Similarity 0.5938 NPC285926
Remote Similarity 0.5938 NPC14672
Remote Similarity 0.5938 NPC315276
Remote Similarity 0.5935 NPC302790
Remote Similarity 0.5929 NPC191444
Remote Similarity 0.592 NPC275410
Remote Similarity 0.5918 NPC291066
Remote Similarity 0.5918 NPC32312
Remote Similarity 0.5913 NPC471309
Remote Similarity 0.5905 NPC3190
Remote Similarity 0.5905 NPC249018
Remote Similarity 0.5902 NPC274089
Remote Similarity 0.5902 NPC474973
Remote Similarity 0.5902 NPC474804
Remote Similarity 0.5902 NPC130898
Remote Similarity 0.5902 NPC191215
Remote Similarity 0.5902 NPC45033
Remote Similarity 0.5899 NPC267237
Remote Similarity 0.5882 NPC158028
Remote Similarity 0.5882 NPC193578
Remote Similarity 0.5882 NPC226999
Remote Similarity 0.5882 NPC280135
Remote Similarity 0.5882 NPC87099
Remote Similarity 0.5882 NPC39799
Remote Similarity 0.5882 NPC135433
Remote Similarity 0.5882 NPC40488
Remote Similarity 0.5882 NPC1008
Remote Similarity 0.5878 NPC326232
Remote Similarity 0.5876 NPC66517
Remote Similarity 0.5873 NPC474584
Remote Similarity 0.5872 NPC474088
Remote Similarity 0.5865 NPC328683
Remote Similarity 0.5865 NPC283130
Remote Similarity 0.5862 NPC58674
Remote Similarity 0.5859 NPC101139
Remote Similarity 0.5857 NPC314835
Remote Similarity 0.5841 NPC176858
Remote Similarity 0.5826 NPC108800
Remote Similarity 0.582 NPC473418
Remote Similarity 0.5816 NPC45756
Remote Similarity 0.5816 NPC113670
Remote Similarity 0.5816 NPC21211
Remote Similarity 0.5812 NPC317400
Remote Similarity 0.581 NPC110264
Remote Similarity 0.5809 NPC478079
Remote Similarity 0.5804 NPC305602
Remote Similarity 0.5804 NPC17497
Remote Similarity 0.58 NPC6107
Remote Similarity 0.5797 NPC126458
Remote Similarity 0.5794 NPC329011
Remote Similarity 0.5794 NPC159661
Remote Similarity 0.5789 NPC109151
Remote Similarity 0.5786 NPC141050
Remote Similarity 0.5785 NPC164859
Remote Similarity 0.5785 NPC474430
Remote Similarity 0.5781 NPC470550
Remote Similarity 0.5781 NPC246904
Remote Similarity 0.5778 NPC101719
Remote Similarity 0.5775 NPC325252
Remote Similarity 0.5775 NPC218268
Remote Similarity 0.5773 NPC238023
Remote Similarity 0.5773 NPC135924
Remote Similarity 0.5773 NPC246588
Remote Similarity 0.5773 NPC310758
Remote Similarity 0.5772 NPC471447
Remote Similarity 0.5769 NPC96835
Remote Similarity 0.5769 NPC313449
Remote Similarity 0.5769 NPC258492
Remote Similarity 0.5766 NPC3210
Remote Similarity 0.5764 NPC168861
Remote Similarity 0.5763 NPC33168
Remote Similarity 0.5758 NPC476990
Remote Similarity 0.5758 NPC198023
Remote Similarity 0.5758 NPC200964
Remote Similarity 0.5741 NPC192623
Remote Similarity 0.5738 NPC88267
Remote Similarity 0.5738 NPC113326
Remote Similarity 0.5738 NPC224610
Remote Similarity 0.5738 NPC194390
Remote Similarity 0.5736 NPC473573
Remote Similarity 0.5735 NPC119326
Remote Similarity 0.5734 NPC214988
Remote Similarity 0.5733 NPC206592
Remote Similarity 0.5726 NPC434
Remote Similarity 0.5726 NPC79618
Remote Similarity 0.5725 NPC9856
Remote Similarity 0.5714 NPC202521
Remote Similarity 0.5714 NPC307195
Remote Similarity 0.5714 NPC22786
Remote Similarity 0.5704 NPC198988
Remote Similarity 0.5704 NPC222466
Remote Similarity 0.5702 NPC327226
Remote Similarity 0.5701 NPC255345
Remote Similarity 0.57 NPC113837
Remote Similarity 0.57 NPC289915
Remote Similarity 0.5694 NPC243162
Remote Similarity 0.5693 NPC145754
Remote Similarity 0.5692 NPC2265
Remote Similarity 0.569 NPC473661
Remote Similarity 0.5686 NPC200936

Drug Structure

External Identifiers

TTD   DIB002792
DrugBank   DB06764
ChEMBL   CHEMBL1266
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D08578
PubChem CID  
ChEBI   28674
CAS Number  84-22-0

Drug Properties

Molecular Weight  200.13
ALogP  -0.7923
MLogP  2.67
XLogP  3.975
HDA  2
HBD  1
Rotatable Bonds  1
TPSA  24.39
RO5 Violation  0