Drug Information

Drug ID:  NPD749
Drug Name:  
Molecular Formula:  C12H14N2O2
Canonical SMILES:  OC(=O)C(Cc1c[nH]c2c1cccc2)(N)C
Standard InCHI:  "InChI=1S/C12H14N2O2/c1-12(13,11(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,14H,6,13H2,1H3,(H,15,16)"
Standard InCHIKey:  ZTTWHZHBPDYSQB-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD749

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 NPC480318
Intermediate Similarity 0.7292 NPC149155
Intermediate Similarity 0.7292 NPC203468
Intermediate Similarity 0.7292 NPC110500
Intermediate Similarity 0.7292 NPC605775
Intermediate Similarity 0.7292 NPC611955
Remote Similarity 0.6538 NPC480316
Remote Similarity 0.6531 NPC78020
Remote Similarity 0.6531 NPC609257
Remote Similarity 0.6458 NPC216077
Remote Similarity 0.64 NPC164540
Remote Similarity 0.64 NPC315555
Remote Similarity 0.64 NPC55772
Remote Similarity 0.64 NPC96195
Remote Similarity 0.64 NPC607622
Remote Similarity 0.6346 NPC248041
Remote Similarity 0.6346 NPC126709
Remote Similarity 0.6316 NPC517960
Remote Similarity 0.6316 NPC602969
Remote Similarity 0.6296 NPC602226
Remote Similarity 0.6275 NPC326815
Remote Similarity 0.6275 NPC580966
Remote Similarity 0.6275 NPC605329
Remote Similarity 0.6154 NPC565078
Remote Similarity 0.6136 NPC576867
Remote Similarity 0.6111 NPC267885
Remote Similarity 0.6087 NPC96102
Remote Similarity 0.6087 NPC603756
Remote Similarity 0.6038 NPC504295
Remote Similarity 0.6 NPC580147
Remote Similarity 0.6 NPC606272
Remote Similarity 0.5926 NPC480317
Remote Similarity 0.5893 NPC283219
Remote Similarity 0.5893 NPC503051
Remote Similarity 0.5862 NPC505574
Remote Similarity 0.5862 NPC561461
Remote Similarity 0.5778 NPC545095
Remote Similarity 0.5778 NPC601214
Remote Similarity 0.5769 NPC326010
Remote Similarity 0.5769 NPC323703
Remote Similarity 0.5714 NPC327485
Remote Similarity 0.569 NPC320251
Remote Similarity 0.5686 NPC316514
Remote Similarity 0.5667 NPC584879
Remote Similarity 0.5625 NPC319513
Remote Similarity 0.5625 NPC279081
Remote Similarity 0.5625 NPC126427
Remote Similarity 0.56 NPC111275
Remote Similarity 0.56 NPC603647
Remote Similarity 0.5593 NPC573707
Remote Similarity 0.5577 NPC325996
Remote Similarity 0.5574 NPC321708
Remote Similarity 0.551 NPC29886
Remote Similarity 0.551 NPC247726
Remote Similarity 0.549 NPC611255
Remote Similarity 0.5472 NPC326816
Remote Similarity 0.5424 NPC542130
Remote Similarity 0.5424 NPC554879
Remote Similarity 0.541 NPC328030
Remote Similarity 0.54 NPC84911
Remote Similarity 0.54 NPC110223
Remote Similarity 0.5397 NPC539366
Remote Similarity 0.5385 NPC546650
Remote Similarity 0.5385 NPC559598
Remote Similarity 0.537 NPC190296
Remote Similarity 0.537 NPC325583
Remote Similarity 0.537 NPC605921
Remote Similarity 0.5357 NPC583517
Remote Similarity 0.5357 NPC608269
Remote Similarity 0.5323 NPC497611
Remote Similarity 0.5312 NPC560729
Remote Similarity 0.5306 NPC230869
Remote Similarity 0.5306 NPC607171
Remote Similarity 0.5294 NPC73767
Remote Similarity 0.5294 NPC599801
Remote Similarity 0.5283 NPC307113
Remote Similarity 0.5283 NPC515922
Remote Similarity 0.5283 NPC543409
Remote Similarity 0.5283 NPC592676
Remote Similarity 0.5273 NPC14113
Remote Similarity 0.5273 NPC323312
Remote Similarity 0.5273 NPC145885
Remote Similarity 0.5273 NPC72935
Remote Similarity 0.5273 NPC84827
Remote Similarity 0.5273 NPC247082
Remote Similarity 0.5238 NPC328552
Remote Similarity 0.52 NPC497286
Remote Similarity 0.5192 NPC534343
Remote Similarity 0.5192 NPC540868
Remote Similarity 0.5192 NPC585916
Remote Similarity 0.5192 NPC605863
Remote Similarity 0.5185 NPC232522
Remote Similarity 0.5185 NPC59269
Remote Similarity 0.5179 NPC609424
Remote Similarity 0.5172 NPC591887
Remote Similarity 0.5172 NPC602670
Remote Similarity 0.5161 NPC572612
Remote Similarity 0.5161 NPC605102
Remote Similarity 0.5152 NPC585650
Remote Similarity 0.5091 NPC317816
Remote Similarity 0.5091 NPC325804
Remote Similarity 0.5091 NPC499180
Remote Similarity 0.5091 NPC518779
Remote Similarity 0.5088 NPC471957
Remote Similarity 0.5079 NPC324083
Remote Similarity 0.5077 NPC575254
Remote Similarity 0.5075 NPC587538

Drug Structure

External Identifiers

TTD   DIB014020
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   95438
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  218.11
ALogP  -0.9343
MLogP  2.34
XLogP  -0.85
HDA  4
HBD  3
Rotatable Bonds  6
TPSA  79.11
RO5 Violation  0