Drug Information

Drug ID:  NPD831
Drug Name:  Iofetamine
Molecular Formula:  C12H18IN
Canonical SMILES:  CC(Cc1ccc(cc1)I)NC(C)C
Standard InCHI:  InChI=1S/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3
Standard InCHIKey:  ISEHJSHTIVKELA-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD831

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 0.9091 NPC139658
High Similarity 0.8831 NPC112609
High Similarity 0.8831 NPC113000
High Similarity 0.8831 NPC122327
High Similarity 0.85 NPC290638
High Similarity 0.85 NPC98269
High Similarity 0.85 NPC325662
Intermediate Similarity 0.8452 NPC169016
Intermediate Similarity 0.8442 NPC229235
Intermediate Similarity 0.8395 NPC12857
Intermediate Similarity 0.825 NPC276699
Intermediate Similarity 0.8095 NPC231986
Intermediate Similarity 0.8046 NPC258046
Intermediate Similarity 0.7935 NPC329430
Intermediate Similarity 0.7927 NPC271642
Intermediate Similarity 0.7907 NPC119677
Intermediate Similarity 0.7816 NPC133162
Intermediate Similarity 0.7805 NPC98976
Intermediate Similarity 0.775 NPC219246
Intermediate Similarity 0.7561 NPC244738
Intermediate Similarity 0.75 NPC104070
Intermediate Similarity 0.7447 NPC469330
Intermediate Similarity 0.7447 NPC7067
Intermediate Similarity 0.7419 NPC470926
Intermediate Similarity 0.7303 NPC474088
Intermediate Similarity 0.7292 NPC471319
Intermediate Similarity 0.7292 NPC471320
Intermediate Similarity 0.7129 NPC226778
Intermediate Similarity 0.7129 NPC150254
Intermediate Similarity 0.7129 NPC304761
Intermediate Similarity 0.7129 NPC147000
Intermediate Similarity 0.7083 NPC291070
Intermediate Similarity 0.7083 NPC246757
Intermediate Similarity 0.7059 NPC67043
Intermediate Similarity 0.7059 NPC299134
Intermediate Similarity 0.7013 NPC120441
Intermediate Similarity 0.7013 NPC300345
Intermediate Similarity 0.7013 NPC65873
Intermediate Similarity 0.7013 NPC212114
Intermediate Similarity 0.701 NPC108339
Remote Similarity 0.6989 NPC60408
Remote Similarity 0.6979 NPC473661
Remote Similarity 0.6962 NPC210849
Remote Similarity 0.6961 NPC275467
Remote Similarity 0.6952 NPC24777
Remote Similarity 0.6931 NPC327226
Remote Similarity 0.6907 NPC322040
Remote Similarity 0.6883 NPC269586
Remote Similarity 0.6883 NPC198841
Remote Similarity 0.6857 NPC77294
Remote Similarity 0.6809 NPC473031
Remote Similarity 0.6809 NPC17497
Remote Similarity 0.6809 NPC305602
Remote Similarity 0.68 NPC322598
Remote Similarity 0.68 NPC226096
Remote Similarity 0.68 NPC290515
Remote Similarity 0.68 NPC164514
Remote Similarity 0.68 NPC303611
Remote Similarity 0.68 NPC108606
Remote Similarity 0.679 NPC50266
Remote Similarity 0.6789 NPC113099
Remote Similarity 0.6765 NPC239854
Remote Similarity 0.6753 NPC277704
Remote Similarity 0.6753 NPC149436
Remote Similarity 0.675 NPC238023
Remote Similarity 0.675 NPC135924
Remote Similarity 0.675 NPC310758
Remote Similarity 0.675 NPC54368
Remote Similarity 0.675 NPC150196
Remote Similarity 0.675 NPC248705
Remote Similarity 0.6737 NPC30445
Remote Similarity 0.6737 NPC12429
Remote Similarity 0.6709 NPC8235
Remote Similarity 0.6707 NPC32312
Remote Similarity 0.6707 NPC155172
Remote Similarity 0.6707 NPC198023
Remote Similarity 0.6702 NPC203076
Remote Similarity 0.67 NPC293628
Remote Similarity 0.67 NPC122493
Remote Similarity 0.67 NPC10781
Remote Similarity 0.6667 NPC29680
Remote Similarity 0.6667 NPC474582
Remote Similarity 0.6667 NPC303045
Remote Similarity 0.6667 NPC470877
Remote Similarity 0.6667 NPC214200
Remote Similarity 0.6667 NPC327481
Remote Similarity 0.6667 NPC22786
Remote Similarity 0.6667 NPC228400
Remote Similarity 0.6667 NPC161972
Remote Similarity 0.6632 NPC471638
Remote Similarity 0.663 NPC14326
Remote Similarity 0.6627 NPC178527
Remote Similarity 0.6625 NPC169110
Remote Similarity 0.6625 NPC147062
Remote Similarity 0.6602 NPC291610
Remote Similarity 0.66 NPC25565
Remote Similarity 0.6598 NPC159178
Remote Similarity 0.6598 NPC209764
Remote Similarity 0.6598 NPC121872
Remote Similarity 0.6598 NPC316108
Remote Similarity 0.6598 NPC74936
Remote Similarity 0.6598 NPC78041
Remote Similarity 0.6598 NPC471307
Remote Similarity 0.6598 NPC141139
Remote Similarity 0.6593 NPC475289
Remote Similarity 0.6593 NPC475573
Remote Similarity 0.6588 NPC473206
Remote Similarity 0.6588 NPC200936
Remote Similarity 0.6585 NPC88566
Remote Similarity 0.6585 NPC45756
Remote Similarity 0.6577 NPC101139
Remote Similarity 0.6571 NPC474695
Remote Similarity 0.6571 NPC473418
Remote Similarity 0.6562 NPC111233
Remote Similarity 0.6559 NPC134825
Remote Similarity 0.6543 NPC246588
Remote Similarity 0.6535 NPC475439
Remote Similarity 0.6535 NPC324569
Remote Similarity 0.6535 NPC473501
Remote Similarity 0.6535 NPC472258
Remote Similarity 0.6531 NPC226438
Remote Similarity 0.6531 NPC245259
Remote Similarity 0.6518 NPC313673
Remote Similarity 0.6509 NPC473498
Remote Similarity 0.65 NPC215351
Remote Similarity 0.65 NPC20142
Remote Similarity 0.65 NPC114327
Remote Similarity 0.65 NPC36357
Remote Similarity 0.65 NPC64270
Remote Similarity 0.6495 NPC176858
Remote Similarity 0.6463 NPC66517
Remote Similarity 0.6463 NPC71009
Remote Similarity 0.6458 NPC262295
Remote Similarity 0.6429 NPC191444
Remote Similarity 0.6421 NPC3210
Remote Similarity 0.6415 NPC167336
Remote Similarity 0.6404 NPC320656
Remote Similarity 0.64 NPC471309
Remote Similarity 0.64 NPC474974
Remote Similarity 0.64 NPC71140
Remote Similarity 0.6386 NPC113670
Remote Similarity 0.6386 NPC21211
Remote Similarity 0.6381 NPC164859
Remote Similarity 0.6379 NPC71684
Remote Similarity 0.6373 NPC311242
Remote Similarity 0.6364 NPC275410
Remote Similarity 0.6353 NPC267443
Remote Similarity 0.6353 NPC6107
Remote Similarity 0.6337 NPC58674
Remote Similarity 0.6337 NPC256452
Remote Similarity 0.6333 NPC110264
Remote Similarity 0.6327 NPC173991
Remote Similarity 0.6321 NPC469974
Remote Similarity 0.631 NPC291066
Remote Similarity 0.6306 NPC474584
Remote Similarity 0.63 NPC108800
Remote Similarity 0.6273 NPC319579
Remote Similarity 0.6265 NPC200745
Remote Similarity 0.6262 NPC476198
Remote Similarity 0.625 NPC125144
Remote Similarity 0.625 NPC125732
Remote Similarity 0.625 NPC12730
Remote Similarity 0.625 NPC121708
Remote Similarity 0.6239 NPC475915
Remote Similarity 0.6239 NPC97811
Remote Similarity 0.6237 NPC192623
Remote Similarity 0.6235 NPC113837
Remote Similarity 0.6235 NPC289915
Remote Similarity 0.6216 NPC329011
Remote Similarity 0.6207 NPC213570
Remote Similarity 0.6207 NPC139416
Remote Similarity 0.6207 NPC246822
Remote Similarity 0.619 NPC155847
Remote Similarity 0.619 NPC289381
Remote Similarity 0.6182 NPC65855
Remote Similarity 0.6182 NPC292758
Remote Similarity 0.618 NPC54269
Remote Similarity 0.6168 NPC113326
Remote Similarity 0.6168 NPC194390
Remote Similarity 0.6168 NPC224610
Remote Similarity 0.6168 NPC88267
Remote Similarity 0.6163 NPC52330
Remote Similarity 0.6154 NPC35599
Remote Similarity 0.6147 NPC79618
Remote Similarity 0.6147 NPC434
Remote Similarity 0.6145 NPC45255
Remote Similarity 0.614 NPC10286
Remote Similarity 0.614 NPC197470
Remote Similarity 0.614 NPC213
Remote Similarity 0.6132 NPC329375
Remote Similarity 0.6122 NPC53492
Remote Similarity 0.6117 NPC317400
Remote Similarity 0.6111 NPC42383
Remote Similarity 0.6106 NPC276949
Remote Similarity 0.6106 NPC26524
Remote Similarity 0.6106 NPC35850
Remote Similarity 0.61 NPC78154
Remote Similarity 0.61 NPC172128
Remote Similarity 0.6092 NPC22760
Remote Similarity 0.6092 NPC311343

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  303.05
ALogP  1.1152
MLogP  2.56
XLogP  4.434
HDA  1
HBD  1
Rotatable Bonds  8
TPSA  12.03
RO5 Violation  0