Drug Information

Drug ID:  NPD829
Drug Name:  meluadrine
Molecular Formula:  C12H18ClNO2
Canonical SMILES:  Oc1ccc(c(c1)Cl)[C@H](CNC(C)(C)C)O
Standard InCHI:  InChI=1S/C12H18ClNO2/c1-12(2,3)14-7-11(16)9-5-4-8(15)6-10(9)13/h4-6,11,14-16H,7H2,1-3H3/t11-/m0/s1
Standard InCHIKey:  LIXBJWRFCNRAPA-NSHDSACASA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD829

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 0.8629 NPC10286
High Similarity 0.8629 NPC213
Intermediate Similarity 0.8145 NPC290566
Intermediate Similarity 0.8145 NPC145638
Intermediate Similarity 0.8 NPC322366
Intermediate Similarity 0.7923 NPC137096
Intermediate Similarity 0.7868 NPC236347
Intermediate Similarity 0.7868 NPC323775
Intermediate Similarity 0.7778 NPC307020
Intermediate Similarity 0.76 NPC147000
Intermediate Similarity 0.76 NPC226778
Intermediate Similarity 0.76 NPC304761
Intermediate Similarity 0.76 NPC150254
Intermediate Similarity 0.7581 NPC327226
Intermediate Similarity 0.7481 NPC118522
Intermediate Similarity 0.7481 NPC169207
Intermediate Similarity 0.7481 NPC115627
Intermediate Similarity 0.7465 NPC208757
Intermediate Similarity 0.7419 NPC125732
Intermediate Similarity 0.7394 NPC48909
Intermediate Similarity 0.736 NPC155847
Intermediate Similarity 0.736 NPC289381
Intermediate Similarity 0.7333 NPC85276
Intermediate Similarity 0.7286 NPC320242
Intermediate Similarity 0.7279 NPC283760
Intermediate Similarity 0.7222 NPC214200
Intermediate Similarity 0.7222 NPC228400
Intermediate Similarity 0.72 NPC303611
Intermediate Similarity 0.72 NPC226096
Intermediate Similarity 0.72 NPC290515
Intermediate Similarity 0.72 NPC164514
Intermediate Similarity 0.72 NPC108606
Intermediate Similarity 0.7177 NPC313650
Intermediate Similarity 0.7114 NPC168861
Intermediate Similarity 0.7109 NPC178902
Intermediate Similarity 0.7109 NPC68055
Intermediate Similarity 0.7103 NPC247018
Intermediate Similarity 0.7103 NPC97870
Intermediate Similarity 0.7103 NPC307123
Intermediate Similarity 0.7097 NPC20142
Intermediate Similarity 0.7097 NPC215351
Intermediate Similarity 0.7077 NPC231705
Intermediate Similarity 0.7067 NPC204546
Intermediate Similarity 0.7059 NPC188867
Intermediate Similarity 0.7059 NPC281686
Intermediate Similarity 0.7059 NPC106551
Intermediate Similarity 0.7045 NPC258056
Intermediate Similarity 0.7042 NPC141739
Intermediate Similarity 0.7042 NPC136112
Intermediate Similarity 0.7037 NPC118202
Intermediate Similarity 0.7034 NPC329595
Intermediate Similarity 0.7034 NPC326599
Intermediate Similarity 0.7023 NPC142297
Intermediate Similarity 0.7016 NPC138117
Intermediate Similarity 0.7016 NPC325292
Intermediate Similarity 0.7015 NPC146422
Intermediate Similarity 0.7 NPC474862
Remote Similarity 0.6992 NPC474149
Remote Similarity 0.6985 NPC317254
Remote Similarity 0.698 NPC214988
Remote Similarity 0.6972 NPC95733
Remote Similarity 0.6972 NPC62101
Remote Similarity 0.6959 NPC64205
Remote Similarity 0.6953 NPC29601
Remote Similarity 0.6923 NPC29477
Remote Similarity 0.6923 NPC318965
Remote Similarity 0.6906 NPC239697
Remote Similarity 0.6875 NPC37205
Remote Similarity 0.6875 NPC160931
Remote Similarity 0.6855 NPC300478
Remote Similarity 0.6855 NPC300017
Remote Similarity 0.6842 NPC97811
Remote Similarity 0.6842 NPC96224
Remote Similarity 0.6842 NPC153690
Remote Similarity 0.6842 NPC24101
Remote Similarity 0.6838 NPC26524
Remote Similarity 0.6828 NPC17374
Remote Similarity 0.6824 NPC267237
Remote Similarity 0.6812 NPC82963
Remote Similarity 0.6797 NPC107619
Remote Similarity 0.6791 NPC24777
Remote Similarity 0.6783 NPC211218
Remote Similarity 0.6779 NPC470441
Remote Similarity 0.6776 NPC469360
Remote Similarity 0.6776 NPC251439
Remote Similarity 0.6768 NPC209463
Remote Similarity 0.6763 NPC311737
Remote Similarity 0.6763 NPC38458
Remote Similarity 0.6761 NPC27581
Remote Similarity 0.6757 NPC300020
Remote Similarity 0.6757 NPC149379
Remote Similarity 0.6757 NPC302171
Remote Similarity 0.6757 NPC33338
Remote Similarity 0.6744 NPC51333
Remote Similarity 0.6744 NPC128723
Remote Similarity 0.6744 NPC78119
Remote Similarity 0.6744 NPC216468
Remote Similarity 0.6744 NPC132078
Remote Similarity 0.6742 NPC42383
Remote Similarity 0.6736 NPC171372
Remote Similarity 0.6715 NPC59387
Remote Similarity 0.6714 NPC317784
Remote Similarity 0.6714 NPC15350
Remote Similarity 0.6714 NPC142638
Remote Similarity 0.6713 NPC298486
Remote Similarity 0.6711 NPC197921
Remote Similarity 0.6694 NPC104216
Remote Similarity 0.6694 NPC25493
Remote Similarity 0.6694 NPC113460
Remote Similarity 0.6692 NPC213730
Remote Similarity 0.669 NPC56634
Remote Similarity 0.6689 NPC473052
Remote Similarity 0.6689 NPC473055
Remote Similarity 0.6689 NPC326966
Remote Similarity 0.6667 NPC271808
Remote Similarity 0.6667 NPC325651
Remote Similarity 0.6667 NPC319950
Remote Similarity 0.6667 NPC474073
Remote Similarity 0.6667 NPC292758
Remote Similarity 0.6667 NPC65855
Remote Similarity 0.6667 NPC13020
Remote Similarity 0.6667 NPC140359
Remote Similarity 0.6667 NPC328267
Remote Similarity 0.6667 NPC142599
Remote Similarity 0.6667 NPC91953
Remote Similarity 0.6645 NPC322526
Remote Similarity 0.6645 NPC48202
Remote Similarity 0.6643 NPC142577
Remote Similarity 0.6641 NPC7686
Remote Similarity 0.6641 NPC40258
Remote Similarity 0.6641 NPC91461
Remote Similarity 0.664 NPC280347
Remote Similarity 0.664 NPC177420
Remote Similarity 0.664 NPC318325
Remote Similarity 0.664 NPC242240
Remote Similarity 0.664 NPC123273
Remote Similarity 0.6623 NPC326241
Remote Similarity 0.6622 NPC474087
Remote Similarity 0.662 NPC321133
Remote Similarity 0.6619 NPC101139
Remote Similarity 0.6617 NPC233396
Remote Similarity 0.6617 NPC154899
Remote Similarity 0.6613 NPC23167
Remote Similarity 0.6601 NPC211468
Remote Similarity 0.6601 NPC170170
Remote Similarity 0.6601 NPC219233
Remote Similarity 0.6601 NPC150712
Remote Similarity 0.6599 NPC26576
Remote Similarity 0.6593 NPC146096
Remote Similarity 0.6591 NPC51047
Remote Similarity 0.6587 NPC55561
Remote Similarity 0.6581 NPC266741
Remote Similarity 0.6573 NPC326079
Remote Similarity 0.6567 NPC135464
Remote Similarity 0.6567 NPC92623
Remote Similarity 0.6562 NPC476742
Remote Similarity 0.6558 NPC323123
Remote Similarity 0.6552 NPC255253
Remote Similarity 0.6552 NPC318777
Remote Similarity 0.6549 NPC43275
Remote Similarity 0.6541 NPC12278
Remote Similarity 0.6538 NPC81026
Remote Similarity 0.6536 NPC204848
Remote Similarity 0.6536 NPC14600
Remote Similarity 0.6536 NPC312770
Remote Similarity 0.6536 NPC318591
Remote Similarity 0.6536 NPC231163
Remote Similarity 0.6536 NPC160607
Remote Similarity 0.6536 NPC41473
Remote Similarity 0.6533 NPC88667
Remote Similarity 0.6532 NPC197783
Remote Similarity 0.6531 NPC305717
Remote Similarity 0.6531 NPC218323
Remote Similarity 0.6531 NPC476353
Remote Similarity 0.6522 NPC244509
Remote Similarity 0.6522 NPC476741
Remote Similarity 0.6519 NPC305603
Remote Similarity 0.6519 NPC61033
Remote Similarity 0.6519 NPC251306
Remote Similarity 0.6519 NPC186469
Remote Similarity 0.6515 NPC471578
Remote Similarity 0.6515 NPC101025
Remote Similarity 0.6513 NPC237227
Remote Similarity 0.6512 NPC26244
Remote Similarity 0.651 NPC262641
Remote Similarity 0.6508 NPC258219
Remote Similarity 0.6507 NPC474479
Remote Similarity 0.6496 NPC475018
Remote Similarity 0.6493 NPC471350
Remote Similarity 0.6489 NPC80027
Remote Similarity 0.6486 NPC296712
Remote Similarity 0.6486 NPC161593
Remote Similarity 0.6486 NPC8305
Remote Similarity 0.6486 NPC66177
Remote Similarity 0.6486 NPC268763
Remote Similarity 0.6486 NPC145888
Remote Similarity 0.6486 NPC16031
Remote Similarity 0.648 NPC184169
Remote Similarity 0.6478 NPC476743
Remote Similarity 0.6471 NPC317305

Drug Structure

External Identifiers

TTD   DIB006496
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  243.10
ALogP  0.3981
MLogP  2.34
XLogP  1.86
HDA  2
HBD  3
Rotatable Bonds  10
TPSA  52.49
RO5 Violation  0