Drug Information

Drug ID:  NPD7864
Drug Name:  Hematin
Molecular Formula:  C34H34N4O4.Fe.H2O
Canonical SMILES:  C=Cc1c2/C=C/3N=C(C(=C3C)CCC(=O)[O-])/C=C3/N=C(/C=c/4[n-]/c(=Cc(c1C)[nH]2)/c(C=C)c4C)C(=C3CCC(=O)[O-])C.O.[Fe+3]
Standard InCHI:  InChI=1S/C34H34N4O4.Fe.H2O/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;1H2/q;+3;/p-3/b25-13-,26-13+,27-14-,28-15-,29-14-,30-15-,31-16+,32-16-;;
Standard InCHIKey:  BMUDPLZKKRQECS-QLIDGOHVSA-K
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7864

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 0.8528 NPC326479
Intermediate Similarity 0.8476 NPC46359
Intermediate Similarity 0.8457 NPC26491
Intermediate Similarity 0.8373 NPC287795
Intermediate Similarity 0.7814 NPC195457
Intermediate Similarity 0.7487 NPC257175
Intermediate Similarity 0.7461 NPC187255
Intermediate Similarity 0.7296 NPC473493
Intermediate Similarity 0.7273 NPC85702
Intermediate Similarity 0.7222 NPC219336
Intermediate Similarity 0.7182 NPC469896
Intermediate Similarity 0.7167 NPC183662
Intermediate Similarity 0.7167 NPC217372
Intermediate Similarity 0.7167 NPC15573
Intermediate Similarity 0.7119 NPC78020
Intermediate Similarity 0.7111 NPC267885
Intermediate Similarity 0.7097 NPC175474
Intermediate Similarity 0.7081 NPC235684
Intermediate Similarity 0.7072 NPC84827
Intermediate Similarity 0.7072 NPC145885
Intermediate Similarity 0.7072 NPC14113
Intermediate Similarity 0.7072 NPC111275
Intermediate Similarity 0.7056 NPC149155
Intermediate Similarity 0.7056 NPC110500
Intermediate Similarity 0.7056 NPC203468
Intermediate Similarity 0.7033 NPC283219
Intermediate Similarity 0.7033 NPC126709
Intermediate Similarity 0.7033 NPC248041
Intermediate Similarity 0.7005 NPC111602
Intermediate Similarity 0.7005 NPC63199
Intermediate Similarity 0.7005 NPC321708
Intermediate Similarity 0.7005 NPC102338
Intermediate Similarity 0.7005 NPC196251
Remote Similarity 0.694 NPC55772
Remote Similarity 0.6923 NPC137589
Remote Similarity 0.6911 NPC474121
Remote Similarity 0.6902 NPC91179
Remote Similarity 0.6898 NPC62749
Remote Similarity 0.6878 NPC329858
Remote Similarity 0.6878 NPC314333
Remote Similarity 0.6857 NPC285469
Remote Similarity 0.6857 NPC268676
Remote Similarity 0.6857 NPC27324
Remote Similarity 0.6853 NPC185742
Remote Similarity 0.6853 NPC475847
Remote Similarity 0.6848 NPC213468
Remote Similarity 0.6828 NPC117027
Remote Similarity 0.6823 NPC220151
Remote Similarity 0.6823 NPC19692
Remote Similarity 0.6809 NPC160381
Remote Similarity 0.6804 NPC52557
Remote Similarity 0.6804 NPC67288
Remote Similarity 0.68 NPC469743
Remote Similarity 0.6778 NPC160105
Remote Similarity 0.6771 NPC472295
Remote Similarity 0.6771 NPC472210
Remote Similarity 0.6771 NPC81802
Remote Similarity 0.6771 NPC247735
Remote Similarity 0.6771 NPC269886
Remote Similarity 0.6768 NPC473376
Remote Similarity 0.6762 NPC469720
Remote Similarity 0.6751 NPC476874
Remote Similarity 0.6737 NPC473666
Remote Similarity 0.6735 NPC81654
Remote Similarity 0.6735 NPC313985
Remote Similarity 0.6735 NPC79129
Remote Similarity 0.6735 NPC195461
Remote Similarity 0.6735 NPC249150
Remote Similarity 0.6735 NPC49196
Remote Similarity 0.6729 NPC475619
Remote Similarity 0.6721 NPC314603
Remote Similarity 0.672 NPC315555
Remote Similarity 0.6719 NPC55493
Remote Similarity 0.6718 NPC131887
Remote Similarity 0.6718 NPC171317
Remote Similarity 0.6718 NPC50503
Remote Similarity 0.6716 NPC478158
Remote Similarity 0.6705 NPC211572
Remote Similarity 0.6705 NPC70922
Remote Similarity 0.6705 NPC75540
Remote Similarity 0.6705 NPC212376
Remote Similarity 0.6705 NPC80597
Remote Similarity 0.6704 NPC16667
Remote Similarity 0.6702 NPC472112
Remote Similarity 0.67 NPC477065
Remote Similarity 0.6684 NPC71037
Remote Similarity 0.6667 NPC162730
Remote Similarity 0.6667 NPC271797
Remote Similarity 0.6667 NPC21174
Remote Similarity 0.6667 NPC474116
Remote Similarity 0.6667 NPC141454
Remote Similarity 0.665 NPC312870
Remote Similarity 0.665 NPC199851
Remote Similarity 0.665 NPC128265
Remote Similarity 0.665 NPC254240
Remote Similarity 0.665 NPC294909
Remote Similarity 0.6649 NPC157828
Remote Similarity 0.6649 NPC213629
Remote Similarity 0.6649 NPC195239
Remote Similarity 0.6648 NPC469760
Remote Similarity 0.6648 NPC469786
Remote Similarity 0.6648 NPC469763
Remote Similarity 0.6648 NPC25008
Remote Similarity 0.6648 NPC73952
Remote Similarity 0.6648 NPC469765
Remote Similarity 0.6648 NPC259644
Remote Similarity 0.6633 NPC306376
Remote Similarity 0.6632 NPC472113
Remote Similarity 0.6632 NPC472292
Remote Similarity 0.663 NPC161861
Remote Similarity 0.6617 NPC54420
Remote Similarity 0.6615 NPC472293
Remote Similarity 0.6615 NPC11445
Remote Similarity 0.6614 NPC472119
Remote Similarity 0.6612 NPC280548
Remote Similarity 0.6611 NPC214106
Remote Similarity 0.661 NPC207726
Remote Similarity 0.6608 NPC101130
Remote Similarity 0.6608 NPC129412
Remote Similarity 0.6608 NPC58268
Remote Similarity 0.6608 NPC114033
Remote Similarity 0.6599 NPC241024
Remote Similarity 0.6599 NPC293917
Remote Similarity 0.6598 NPC88315
Remote Similarity 0.6597 NPC472323
Remote Similarity 0.6592 NPC67056
Remote Similarity 0.6583 NPC476073
Remote Similarity 0.6582 NPC227582
Remote Similarity 0.6582 NPC262898
Remote Similarity 0.6575 NPC476118
Remote Similarity 0.6566 NPC252338
Remote Similarity 0.6566 NPC214428
Remote Similarity 0.6561 NPC143533
Remote Similarity 0.6553 NPC478157
Remote Similarity 0.6552 NPC162860
Remote Similarity 0.6536 NPC469762
Remote Similarity 0.6532 NPC242556
Remote Similarity 0.6531 NPC179701
Remote Similarity 0.6531 NPC245916
Remote Similarity 0.6528 NPC83111
Remote Similarity 0.6515 NPC472296
Remote Similarity 0.6515 NPC74413
Remote Similarity 0.6515 NPC472297
Remote Similarity 0.651 NPC17059
Remote Similarity 0.6505 NPC54744
Remote Similarity 0.6503 NPC49954
Remote Similarity 0.6503 NPC474561
Remote Similarity 0.65 NPC260900
Remote Similarity 0.65 NPC193761
Remote Similarity 0.6497 NPC469736
Remote Similarity 0.6492 NPC280290
Remote Similarity 0.6488 NPC82370
Remote Similarity 0.6486 NPC6982
Remote Similarity 0.6485 NPC277350
Remote Similarity 0.6484 NPC311276
Remote Similarity 0.6484 NPC8104
Remote Similarity 0.648 NPC276517
Remote Similarity 0.648 NPC469785
Remote Similarity 0.6474 NPC469358
Remote Similarity 0.6473 NPC474412
Remote Similarity 0.6471 NPC271862
Remote Similarity 0.6468 NPC476098
Remote Similarity 0.6468 NPC165599
Remote Similarity 0.6458 NPC94752
Remote Similarity 0.6458 NPC99428
Remote Similarity 0.6456 NPC75634
Remote Similarity 0.6455 NPC15840
Remote Similarity 0.6448 NPC470508
Remote Similarity 0.6448 NPC115232
Remote Similarity 0.6444 NPC76982
Remote Similarity 0.6442 NPC74969
Remote Similarity 0.6442 NPC36405
Remote Similarity 0.644 NPC228835
Remote Similarity 0.6439 NPC234999
Remote Similarity 0.6436 NPC234987
Remote Similarity 0.6429 NPC282231
Remote Similarity 0.6421 NPC113626
Remote Similarity 0.6421 NPC233936
Remote Similarity 0.6417 NPC329688
Remote Similarity 0.6417 NPC189812
Remote Similarity 0.6414 NPC272483
Remote Similarity 0.6413 NPC470509
Remote Similarity 0.6412 NPC167200
Remote Similarity 0.6412 NPC138596
Remote Similarity 0.6412 NPC195704
Remote Similarity 0.6412 NPC64661
Remote Similarity 0.6412 NPC200397
Remote Similarity 0.6412 NPC14448
Remote Similarity 0.6412 NPC292434
Remote Similarity 0.6412 NPC98156
Remote Similarity 0.641 NPC243716
Remote Similarity 0.6402 NPC248462
Remote Similarity 0.64 NPC213308
Remote Similarity 0.6396 NPC85066
Remote Similarity 0.6396 NPC202812
Remote Similarity 0.6396 NPC181502
Remote Similarity 0.6392 NPC221873
Remote Similarity 0.639 NPC284102
Remote Similarity 0.639 NPC107077
Remote Similarity 0.639 NPC223791

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  633.18
ALogP  
MLogP  4.1
XLogP  
HDA  9
HBD  2
Rotatable Bonds  14
TPSA  117.01
RO5 Violation