Drug Information

Drug ID:  NPD1077
Drug Name:  
Molecular Formula:  C13H18ClNO2
Canonical SMILES:  OCC([NH2+]C(C(=O)c1cccc(c1)Cl)C)(C)C
Standard InCHI:  InChI=1S/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/p+1
Standard InCHIKey:  AKOAEVOSDHIVFX-UHFFFAOYSA-O
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1077

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 0.9217 NPC113099
Intermediate Similarity 0.7565 NPC246757
Intermediate Similarity 0.7565 NPC291070
Intermediate Similarity 0.7377 NPC67043
Remote Similarity 0.696 NPC167336
Remote Similarity 0.6822 NPC313981
Remote Similarity 0.6815 NPC27833
Remote Similarity 0.6803 NPC293628
Remote Similarity 0.6803 NPC10781
Remote Similarity 0.6803 NPC122493
Remote Similarity 0.6763 NPC119326
Remote Similarity 0.6748 NPC322598
Remote Similarity 0.6742 NPC471318
Remote Similarity 0.6739 NPC285394
Remote Similarity 0.6667 NPC324569
Remote Similarity 0.6643 NPC48909
Remote Similarity 0.6643 NPC322433
Remote Similarity 0.6614 NPC147000
Remote Similarity 0.6614 NPC304761
Remote Similarity 0.6614 NPC226778
Remote Similarity 0.6614 NPC150254
Remote Similarity 0.6535 NPC164859
Remote Similarity 0.6522 NPC71684
Remote Similarity 0.6512 NPC327481
Remote Similarity 0.6471 NPC476440
Remote Similarity 0.6466 NPC474584
Remote Similarity 0.6457 NPC327226
Remote Similarity 0.6444 NPC197470
Remote Similarity 0.6439 NPC319579
Remote Similarity 0.6434 NPC474910
Remote Similarity 0.6434 NPC476198
Remote Similarity 0.6429 NPC12730
Remote Similarity 0.6429 NPC35996
Remote Similarity 0.6423 NPC314992
Remote Similarity 0.6408 NPC477937
Remote Similarity 0.6397 NPC2265
Remote Similarity 0.6391 NPC329011
Remote Similarity 0.6391 NPC275410
Remote Similarity 0.6364 NPC72473
Remote Similarity 0.6364 NPC307437
Remote Similarity 0.6364 NPC58827
Remote Similarity 0.6348 NPC300205
Remote Similarity 0.6331 NPC302169
Remote Similarity 0.6324 NPC101139
Remote Similarity 0.6312 NPC474082
Remote Similarity 0.6312 NPC175726
Remote Similarity 0.6308 NPC473418
Remote Similarity 0.6296 NPC138293
Remote Similarity 0.6296 NPC276949
Remote Similarity 0.6296 NPC113056
Remote Similarity 0.6296 NPC35850
Remote Similarity 0.6293 NPC164086
Remote Similarity 0.6291 NPC57976
Remote Similarity 0.6284 NPC314835
Remote Similarity 0.6279 NPC291426
Remote Similarity 0.6279 NPC202613
Remote Similarity 0.6277 NPC239357
Remote Similarity 0.6276 NPC194562
Remote Similarity 0.6268 NPC222466
Remote Similarity 0.6268 NPC22746
Remote Similarity 0.6261 NPC285470
Remote Similarity 0.6261 NPC36342
Remote Similarity 0.6261 NPC2785
Remote Similarity 0.625 NPC214200
Remote Similarity 0.625 NPC305717
Remote Similarity 0.625 NPC33742
Remote Similarity 0.625 NPC228400
Remote Similarity 0.6242 NPC314223
Remote Similarity 0.624 NPC256452
Remote Similarity 0.6239 NPC73978
Remote Similarity 0.6224 NPC101719
Remote Similarity 0.6224 NPC474847
Remote Similarity 0.622 NPC290515
Remote Similarity 0.622 NPC226096
Remote Similarity 0.622 NPC108606
Remote Similarity 0.622 NPC303611
Remote Similarity 0.622 NPC164514
Remote Similarity 0.6216 NPC474473
Remote Similarity 0.6214 NPC279385
Remote Similarity 0.6214 NPC179605
Remote Similarity 0.6212 NPC172170
Remote Similarity 0.6204 NPC188010
Remote Similarity 0.6184 NPC43477
Remote Similarity 0.6174 NPC245966
Remote Similarity 0.617 NPC103292
Remote Similarity 0.6164 NPC179224
Remote Similarity 0.6159 NPC315276
Remote Similarity 0.6159 NPC285926
Remote Similarity 0.6159 NPC238412
Remote Similarity 0.6159 NPC14672
Remote Similarity 0.6154 NPC192533
Remote Similarity 0.6154 NPC471317
Remote Similarity 0.6154 NPC190567
Remote Similarity 0.6142 NPC472788
Remote Similarity 0.6134 NPC149263
Remote Similarity 0.6127 NPC26285
Remote Similarity 0.6127 NPC291027
Remote Similarity 0.6127 NPC169485
Remote Similarity 0.6127 NPC317474
Remote Similarity 0.6127 NPC213126
Remote Similarity 0.6127 NPC84281
Remote Similarity 0.6122 NPC126458
Remote Similarity 0.6115 NPC169328
Remote Similarity 0.6111 NPC477248
Remote Similarity 0.6111 NPC477249
Remote Similarity 0.6107 NPC141050
Remote Similarity 0.6104 NPC477217
Remote Similarity 0.6104 NPC201244
Remote Similarity 0.6102 NPC145053
Remote Similarity 0.6099 NPC190663
Remote Similarity 0.6099 NPC200964
Remote Similarity 0.6093 NPC316906
Remote Similarity 0.6093 NPC132636
Remote Similarity 0.609 NPC55529
Remote Similarity 0.609 NPC246412
Remote Similarity 0.6087 NPC139658
Remote Similarity 0.6084 NPC6975
Remote Similarity 0.6084 NPC254698
Remote Similarity 0.6071 NPC310467
Remote Similarity 0.6071 NPC220698
Remote Similarity 0.6066 NPC69057
Remote Similarity 0.6065 NPC314186
Remote Similarity 0.6054 NPC69496
Remote Similarity 0.6054 NPC472245
Remote Similarity 0.6048 NPC472118
Remote Similarity 0.6045 NPC77294
Remote Similarity 0.6043 NPC106551
Remote Similarity 0.6043 NPC188867
Remote Similarity 0.6043 NPC281686
Remote Similarity 0.6039 NPC472241
Remote Similarity 0.6039 NPC52748
Remote Similarity 0.6032 NPC71140
Remote Similarity 0.6031 NPC471310
Remote Similarity 0.6028 NPC177684
Remote Similarity 0.6028 NPC291962
Remote Similarity 0.6027 NPC319766
Remote Similarity 0.6026 NPC135121
Remote Similarity 0.6017 NPC71664
Remote Similarity 0.6016 NPC240042
Remote Similarity 0.6014 NPC160493
Remote Similarity 0.6013 NPC469426
Remote Similarity 0.6013 NPC469427
Remote Similarity 0.6012 NPC469901
Remote Similarity 0.6 NPC315266
Remote Similarity 0.6 NPC314287
Remote Similarity 0.6 NPC24777
Remote Similarity 0.6 NPC273758
Remote Similarity 0.6 NPC197581
Remote Similarity 0.6 NPC470545
Remote Similarity 0.6 NPC472244
Remote Similarity 0.6 NPC248283
Remote Similarity 0.6 NPC39600
Remote Similarity 0.6 NPC470343
Remote Similarity 0.5986 NPC116057
Remote Similarity 0.5986 NPC161956
Remote Similarity 0.5986 NPC80150
Remote Similarity 0.5986 NPC478014
Remote Similarity 0.5986 NPC209389
Remote Similarity 0.5986 NPC111428
Remote Similarity 0.5986 NPC112373
Remote Similarity 0.5986 NPC469666
Remote Similarity 0.5986 NPC478016
Remote Similarity 0.5986 NPC258531
Remote Similarity 0.5986 NPC478015
Remote Similarity 0.5985 NPC324786
Remote Similarity 0.5984 NPC215351
Remote Similarity 0.5984 NPC20142
Remote Similarity 0.5983 NPC137847
Remote Similarity 0.5983 NPC76455
Remote Similarity 0.5974 NPC316202
Remote Similarity 0.5971 NPC10286
Remote Similarity 0.5971 NPC213
Remote Similarity 0.5966 NPC273033
Remote Similarity 0.5966 NPC12936
Remote Similarity 0.5966 NPC100039
Remote Similarity 0.5959 NPC136453
Remote Similarity 0.5959 NPC65310
Remote Similarity 0.5957 NPC470546
Remote Similarity 0.5957 NPC320656
Remote Similarity 0.5949 NPC2672
Remote Similarity 0.5946 NPC314431
Remote Similarity 0.5944 NPC202521
Remote Similarity 0.5944 NPC56634
Remote Similarity 0.5942 NPC57051
Remote Similarity 0.5935 NPC43945
Remote Similarity 0.5933 NPC233910
Remote Similarity 0.5933 NPC245836
Remote Similarity 0.5929 NPC470544
Remote Similarity 0.5924 NPC472242
Remote Similarity 0.5924 NPC119569
Remote Similarity 0.5918 NPC239990
Remote Similarity 0.5918 NPC152850
Remote Similarity 0.5918 NPC105114
Remote Similarity 0.5918 NPC89923
Remote Similarity 0.5918 NPC71933
Remote Similarity 0.5915 NPC239697
Remote Similarity 0.5915 NPC226143
Remote Similarity 0.5913 NPC122327
Remote Similarity 0.5913 NPC113000
Remote Similarity 0.5913 NPC112609

Drug Structure

External Identifiers

TTD   DCL000947
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   25202442
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  256.11
ALogP  -0.9238
MLogP  2.45
XLogP  2.486
HDA  2
HBD  2
Rotatable Bonds  10
TPSA  53.91
RO5 Violation  0