Drug Information

Drug ID:  NPD482
Drug Name:  Tryptophan
Molecular Formula:  C11H12N2O2
Canonical SMILES:  OC(=O)[C@H](Cc1c[nH]c2c1cccc2)N
Standard InCHI:  "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1"
Standard InCHIKey:  QIVBCDIJIAJPQS-VIFPVBQESA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD482

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 1.0 NPC149155
High Similarity 1.0 NPC203468
High Similarity 1.0 NPC110500
High Similarity 1.0 NPC605775
High Similarity 1.0 NPC611955
Intermediate Similarity 0.7872 NPC248041
Intermediate Similarity 0.7872 NPC126709
Intermediate Similarity 0.7292 NPC480318
Intermediate Similarity 0.7255 NPC283219
Intermediate Similarity 0.7021 NPC78020
Intermediate Similarity 0.7021 NPC609257
Remote Similarity 0.6939 NPC480321
Remote Similarity 0.6852 NPC505574
Remote Similarity 0.68 NPC480324
Remote Similarity 0.68 NPC480325
Remote Similarity 0.68 NPC480322
Remote Similarity 0.6667 NPC480326
Remote Similarity 0.6667 NPC480316
Remote Similarity 0.6667 NPC45459
Remote Similarity 0.6667 NPC315491
Remote Similarity 0.6667 NPC14765
Remote Similarity 0.6667 NPC606092
Remote Similarity 0.6667 NPC611691
Remote Similarity 0.6596 NPC216077
Remote Similarity 0.6545 NPC561461
Remote Similarity 0.6531 NPC164540
Remote Similarity 0.6531 NPC315555
Remote Similarity 0.6531 NPC55772
Remote Similarity 0.6531 NPC96195
Remote Similarity 0.6531 NPC607622
Remote Similarity 0.6471 NPC480320
Remote Similarity 0.6471 NPC480323
Remote Similarity 0.64 NPC326815
Remote Similarity 0.64 NPC580966
Remote Similarity 0.64 NPC605329
Remote Similarity 0.6275 NPC565078
Remote Similarity 0.6222 NPC96102
Remote Similarity 0.6222 NPC603756
Remote Similarity 0.6154 NPC504295
Remote Similarity 0.6078 NPC314969
Remote Similarity 0.6038 NPC480317
Remote Similarity 0.5926 NPC267885
Remote Similarity 0.5909 NPC545095
Remote Similarity 0.5909 NPC576867
Remote Similarity 0.5909 NPC601214
Remote Similarity 0.5893 NPC592662
Remote Similarity 0.5882 NPC326010
Remote Similarity 0.5882 NPC323703
Remote Similarity 0.5862 NPC517960
Remote Similarity 0.5862 NPC602969
Remote Similarity 0.5818 NPC327485
Remote Similarity 0.5818 NPC602226
Remote Similarity 0.58 NPC316514
Remote Similarity 0.5789 NPC542130
Remote Similarity 0.5789 NPC554879
Remote Similarity 0.5745 NPC319513
Remote Similarity 0.5745 NPC279081
Remote Similarity 0.5745 NPC126427
Remote Similarity 0.5714 NPC111275
Remote Similarity 0.5714 NPC503051
Remote Similarity 0.5714 NPC585650
Remote Similarity 0.5714 NPC603647
Remote Similarity 0.5686 NPC325996
Remote Similarity 0.5667 NPC321708
Remote Similarity 0.5625 NPC247726
Remote Similarity 0.56 NPC611255
Remote Similarity 0.5577 NPC326816
Remote Similarity 0.5574 NPC580147
Remote Similarity 0.5574 NPC606272
Remote Similarity 0.5536 NPC557401
Remote Similarity 0.5517 NPC320251
Remote Similarity 0.551 NPC84911
Remote Similarity 0.551 NPC110223
Remote Similarity 0.55 NPC584879
Remote Similarity 0.549 NPC546650
Remote Similarity 0.5472 NPC499180
Remote Similarity 0.5472 NPC518779
Remote Similarity 0.5441 NPC550136
Remote Similarity 0.5424 NPC573707
Remote Similarity 0.5417 NPC230869
Remote Similarity 0.5417 NPC607171
Remote Similarity 0.5385 NPC515922
Remote Similarity 0.5385 NPC592676
Remote Similarity 0.537 NPC14113
Remote Similarity 0.537 NPC145885
Remote Similarity 0.537 NPC84827
Remote Similarity 0.5345 NPC559018
Remote Similarity 0.5306 NPC29886
Remote Similarity 0.5306 NPC497286
Remote Similarity 0.5294 NPC534343
Remote Similarity 0.5294 NPC585916
Remote Similarity 0.5294 NPC605863
Remote Similarity 0.5283 NPC59269
Remote Similarity 0.5263 NPC591887
Remote Similarity 0.5263 NPC602670
Remote Similarity 0.5246 NPC328030
Remote Similarity 0.5246 NPC572612
Remote Similarity 0.5246 NPC605102
Remote Similarity 0.5192 NPC559598
Remote Similarity 0.5185 NPC317816
Remote Similarity 0.5185 NPC190296
Remote Similarity 0.5185 NPC325583
Remote Similarity 0.5185 NPC325804
Remote Similarity 0.5185 NPC605921
Remote Similarity 0.5179 NPC506420
Remote Similarity 0.5161 NPC324083
Remote Similarity 0.5161 NPC497611
Remote Similarity 0.5156 NPC575254
Remote Similarity 0.5106 NPC105127
Remote Similarity 0.5098 NPC73767
Remote Similarity 0.5098 NPC15746
Remote Similarity 0.5098 NPC526104
Remote Similarity 0.5098 NPC599801
Remote Similarity 0.5094 NPC307113
Remote Similarity 0.5094 NPC529103
Remote Similarity 0.5094 NPC543409
Remote Similarity 0.5091 NPC323312
Remote Similarity 0.5091 NPC72935
Remote Similarity 0.5091 NPC247082
Remote Similarity 0.5079 NPC328552

Drug Structure

External Identifiers

TTD   DAP001316
DrugBank   DB00150
ChEMBL   CHEMBL54976
IUPHAR/BPS  
PharmaGKB   PA10323
KEGG Drug   D00020
PubChem CID   6305
ChEBI   16828
CAS Number  73-22-3

Drug Properties

Molecular Weight  204.09
ALogP  -1.5048
MLogP  2.23
XLogP  -0.96
HDA  4
HBD  3
Rotatable Bonds  5
TPSA  79.11
RO5 Violation  0