Drug Information

Drug ID:  NPD173
Drug Name:  
Molecular Formula:  C10H11N
Canonical SMILES:  N#CCCCc1ccccc1
Standard InCHI:  InChI=1S/C10H11N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8H2
Standard InCHIKey:  ICMVGKQFVMTRLB-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD173

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 0.9833 NPC50266
High Similarity 0.9077 NPC200936
High Similarity 0.8833 NPC198841
High Similarity 0.8689 NPC120441
High Similarity 0.8689 NPC212114
High Similarity 0.8689 NPC65873
High Similarity 0.8689 NPC300345
High Similarity 0.8667 NPC149436
High Similarity 0.8571 NPC110264
High Similarity 0.8525 NPC269586
Intermediate Similarity 0.8361 NPC277704
Intermediate Similarity 0.8281 NPC238023
Intermediate Similarity 0.8281 NPC135924
Intermediate Similarity 0.8281 NPC248705
Intermediate Similarity 0.8281 NPC150196
Intermediate Similarity 0.8281 NPC310758
Intermediate Similarity 0.8281 NPC246588
Intermediate Similarity 0.8281 NPC210849
Intermediate Similarity 0.8281 NPC54368
Intermediate Similarity 0.8254 NPC8235
Intermediate Similarity 0.8254 NPC114327
Intermediate Similarity 0.8254 NPC36357
Intermediate Similarity 0.8154 NPC66517
Intermediate Similarity 0.8154 NPC22786
Intermediate Similarity 0.8154 NPC29680
Intermediate Similarity 0.8154 NPC71009
Intermediate Similarity 0.8125 NPC169110
Intermediate Similarity 0.8125 NPC147062
Intermediate Similarity 0.8116 NPC229235
Intermediate Similarity 0.803 NPC113670
Intermediate Similarity 0.803 NPC88566
Intermediate Similarity 0.803 NPC21211
Intermediate Similarity 0.7969 NPC64270
Intermediate Similarity 0.7941 NPC52330
Intermediate Similarity 0.791 NPC32312
Intermediate Similarity 0.791 NPC198023
Intermediate Similarity 0.791 NPC155172
Intermediate Similarity 0.791 NPC291066
Intermediate Similarity 0.7887 NPC244738
Intermediate Similarity 0.7879 NPC200745
Intermediate Similarity 0.7794 NPC178527
Intermediate Similarity 0.7778 NPC112609
Intermediate Similarity 0.7778 NPC122327
Intermediate Similarity 0.7778 NPC113000
Intermediate Similarity 0.7761 NPC45756
Intermediate Similarity 0.7727 NPC45255
Intermediate Similarity 0.7681 NPC6107
Intermediate Similarity 0.7681 NPC267443
Intermediate Similarity 0.7671 NPC276699
Intermediate Similarity 0.7606 NPC219246
Intermediate Similarity 0.7576 NPC147578
Intermediate Similarity 0.7568 NPC139658
Intermediate Similarity 0.7536 NPC36440
Intermediate Similarity 0.7536 NPC289915
Intermediate Similarity 0.7536 NPC113837
Intermediate Similarity 0.7467 NPC325662
Intermediate Similarity 0.7467 NPC98269
Intermediate Similarity 0.7467 NPC290638
Intermediate Similarity 0.7465 NPC139416
Intermediate Similarity 0.7465 NPC473206
Intermediate Similarity 0.7465 NPC246822
Intermediate Similarity 0.7465 NPC213570
Intermediate Similarity 0.7463 NPC200624
Intermediate Similarity 0.7432 NPC98976
Intermediate Similarity 0.7391 NPC264470
Intermediate Similarity 0.7361 NPC263385
Intermediate Similarity 0.7361 NPC251490
Intermediate Similarity 0.7361 NPC72670
Intermediate Similarity 0.7333 NPC271642
Intermediate Similarity 0.7324 NPC78954
Intermediate Similarity 0.7324 NPC239931
Intermediate Similarity 0.7324 NPC311343
Intermediate Similarity 0.7324 NPC82770
Intermediate Similarity 0.7297 NPC299134
Intermediate Similarity 0.726 NPC87099
Intermediate Similarity 0.726 NPC74458
Intermediate Similarity 0.726 NPC280135
Intermediate Similarity 0.726 NPC1008
Intermediate Similarity 0.726 NPC226999
Intermediate Similarity 0.726 NPC121708
Intermediate Similarity 0.726 NPC193578
Intermediate Similarity 0.726 NPC158028
Intermediate Similarity 0.726 NPC208302
Intermediate Similarity 0.726 NPC39799
Intermediate Similarity 0.726 NPC135433
Intermediate Similarity 0.726 NPC125144
Intermediate Similarity 0.7222 NPC169222
Intermediate Similarity 0.7222 NPC98880
Intermediate Similarity 0.7222 NPC235059
Intermediate Similarity 0.7222 NPC16190
Intermediate Similarity 0.7222 NPC5324
Intermediate Similarity 0.7195 NPC211237
Intermediate Similarity 0.7179 NPC192623
Intermediate Similarity 0.7167 NPC11150
Intermediate Similarity 0.7162 NPC271437
Intermediate Similarity 0.7162 NPC212463
Intermediate Similarity 0.7162 NPC1901
Intermediate Similarity 0.7162 NPC54269
Intermediate Similarity 0.7162 NPC285679
Intermediate Similarity 0.7143 NPC12857
Intermediate Similarity 0.7123 NPC95289
Intermediate Similarity 0.7089 NPC231986
Intermediate Similarity 0.7083 NPC22760
Intermediate Similarity 0.7067 NPC108218
Intermediate Similarity 0.7067 NPC258492
Intermediate Similarity 0.7067 NPC96835
Intermediate Similarity 0.7067 NPC208075
Intermediate Similarity 0.7027 NPC326200
Intermediate Similarity 0.7027 NPC155429
Intermediate Similarity 0.7 NPC14326
Remote Similarity 0.6986 NPC297358
Remote Similarity 0.6974 NPC307195
Remote Similarity 0.6974 NPC189371
Remote Similarity 0.6962 NPC475573
Remote Similarity 0.6962 NPC309279
Remote Similarity 0.6962 NPC475289
Remote Similarity 0.6914 NPC474088
Remote Similarity 0.6914 NPC104070
Remote Similarity 0.6914 NPC119677
Remote Similarity 0.6849 NPC181786
Remote Similarity 0.6829 NPC133162
Remote Similarity 0.6829 NPC169016
Remote Similarity 0.6795 NPC3190
Remote Similarity 0.6795 NPC9796
Remote Similarity 0.6795 NPC249018
Remote Similarity 0.6795 NPC245966
Remote Similarity 0.6795 NPC298023
Remote Similarity 0.6753 NPC32203
Remote Similarity 0.6753 NPC206800
Remote Similarity 0.6747 NPC3210
Remote Similarity 0.6709 NPC36342
Remote Similarity 0.6709 NPC255345
Remote Similarity 0.6709 NPC103488
Remote Similarity 0.6709 NPC76455
Remote Similarity 0.6709 NPC2785
Remote Similarity 0.6709 NPC245896
Remote Similarity 0.6709 NPC137847
Remote Similarity 0.6709 NPC224544
Remote Similarity 0.6709 NPC285470
Remote Similarity 0.6709 NPC66270
Remote Similarity 0.6667 NPC203076
Remote Similarity 0.6667 NPC258046
Remote Similarity 0.6667 NPC302129
Remote Similarity 0.6667 NPC175393
Remote Similarity 0.6625 NPC151405
Remote Similarity 0.6625 NPC272260
Remote Similarity 0.6625 NPC300205
Remote Similarity 0.6625 NPC139901
Remote Similarity 0.6625 NPC159661
Remote Similarity 0.6625 NPC170484
Remote Similarity 0.6588 NPC60408
Remote Similarity 0.6588 NPC473031
Remote Similarity 0.6588 NPC471638
Remote Similarity 0.6582 NPC179726
Remote Similarity 0.6582 NPC287790
Remote Similarity 0.6582 NPC3672
Remote Similarity 0.6582 NPC329318
Remote Similarity 0.6543 NPC328178
Remote Similarity 0.6543 NPC190567
Remote Similarity 0.6543 NPC17408
Remote Similarity 0.6543 NPC164086
Remote Similarity 0.6543 NPC71664
Remote Similarity 0.6543 NPC127343
Remote Similarity 0.6543 NPC50063
Remote Similarity 0.6543 NPC184030
Remote Similarity 0.6543 NPC285716
Remote Similarity 0.6543 NPC164449
Remote Similarity 0.6543 NPC477703
Remote Similarity 0.6543 NPC95868
Remote Similarity 0.6543 NPC121800
Remote Similarity 0.6543 NPC157055
Remote Similarity 0.6543 NPC315216
Remote Similarity 0.6512 NPC325441
Remote Similarity 0.6512 NPC30445
Remote Similarity 0.6512 NPC12429
Remote Similarity 0.65 NPC50192
Remote Similarity 0.65 NPC176228
Remote Similarity 0.6477 NPC151764
Remote Similarity 0.6463 NPC12936
Remote Similarity 0.6463 NPC273033
Remote Similarity 0.6463 NPC145053
Remote Similarity 0.6463 NPC117180
Remote Similarity 0.6463 NPC133050
Remote Similarity 0.6463 NPC242628
Remote Similarity 0.6437 NPC176858
Remote Similarity 0.6437 NPC470877
Remote Similarity 0.642 NPC469894
Remote Similarity 0.642 NPC167577
Remote Similarity 0.642 NPC78517
Remote Similarity 0.6395 NPC305602
Remote Similarity 0.6395 NPC198747
Remote Similarity 0.6395 NPC53492
Remote Similarity 0.6395 NPC17497
Remote Similarity 0.6386 NPC323103
Remote Similarity 0.6386 NPC329319
Remote Similarity 0.6386 NPC103326
Remote Similarity 0.6386 NPC475199
Remote Similarity 0.6386 NPC87299
Remote Similarity 0.6386 NPC283012
Remote Similarity 0.6386 NPC121478

Drug Structure

External Identifiers

TTD   DIB016653
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   74897
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  145.09
ALogP  -0.1561
MLogP  2.45
XLogP  4.329
HDA  1
HBD  0
Rotatable Bonds  3
TPSA  23.79
RO5 Violation  0