Drug Information

Drug ID:  NPD631
Drug Name:  Hexaminolevulinate
Molecular Formula:  C11H21NO3
Canonical SMILES:  CCCCCCOC(=O)CCC(=O)CN
Standard InCHI:  "InChI=1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3"
Standard InCHIKey:  RYQOILLJDKPETL-UHFFFAOYSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD631

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
Remote Similarity 0.6875 NPC300054
Remote Similarity 0.6875 NPC80641
Remote Similarity 0.6875 NPC525020
Remote Similarity 0.6667 NPC196078
Remote Similarity 0.6667 NPC149299
Remote Similarity 0.6667 NPC111200
Remote Similarity 0.6667 NPC101078
Remote Similarity 0.6667 NPC38230
Remote Similarity 0.6667 NPC249915
Remote Similarity 0.6667 NPC160590
Remote Similarity 0.6667 NPC137783
Remote Similarity 0.6667 NPC317935
Remote Similarity 0.6667 NPC38876
Remote Similarity 0.6667 NPC158218
Remote Similarity 0.6667 NPC121497
Remote Similarity 0.6667 NPC221890
Remote Similarity 0.6667 NPC256180
Remote Similarity 0.6667 NPC327668
Remote Similarity 0.6667 NPC269529
Remote Similarity 0.6667 NPC115644
Remote Similarity 0.6667 NPC321995
Remote Similarity 0.6667 NPC104450
Remote Similarity 0.6667 NPC249744
Remote Similarity 0.6667 NPC8131
Remote Similarity 0.6667 NPC138779
Remote Similarity 0.6667 NPC491285
Remote Similarity 0.6667 NPC185310
Remote Similarity 0.6667 NPC109519
Remote Similarity 0.6667 NPC504457
Remote Similarity 0.6667 NPC511797
Remote Similarity 0.6667 NPC515320
Remote Similarity 0.6667 NPC528821
Remote Similarity 0.6667 NPC531225
Remote Similarity 0.6667 NPC535032
Remote Similarity 0.6667 NPC537920
Remote Similarity 0.6667 NPC547807
Remote Similarity 0.6667 NPC551508
Remote Similarity 0.6667 NPC560199
Remote Similarity 0.6667 NPC561914
Remote Similarity 0.6667 NPC565249
Remote Similarity 0.6667 NPC576573
Remote Similarity 0.6667 NPC581479
Remote Similarity 0.6667 NPC595813
Remote Similarity 0.6562 NPC154396
Remote Similarity 0.6364 NPC80396
Remote Similarity 0.6364 NPC11905
Remote Similarity 0.6286 NPC526523
Remote Similarity 0.6176 NPC95780
Remote Similarity 0.6176 NPC234096
Remote Similarity 0.6061 NPC293180
Remote Similarity 0.6061 NPC160819
Remote Similarity 0.6061 NPC304494
Remote Similarity 0.6061 NPC539169
Remote Similarity 0.5882 NPC259251
Remote Similarity 0.5882 NPC224743
Remote Similarity 0.5882 NPC154642
Remote Similarity 0.5882 NPC301718
Remote Similarity 0.5882 NPC171963
Remote Similarity 0.5882 NPC495270
Remote Similarity 0.5882 NPC496611
Remote Similarity 0.5882 NPC603612
Remote Similarity 0.5882 NPC549324
Remote Similarity 0.5882 NPC568602
Remote Similarity 0.5833 NPC164415
Remote Similarity 0.5789 NPC227104
Remote Similarity 0.5758 NPC610453
Remote Similarity 0.5758 NPC322892
Remote Similarity 0.5758 NPC74648
Remote Similarity 0.5758 NPC12904
Remote Similarity 0.5758 NPC501836
Remote Similarity 0.5758 NPC537303
Remote Similarity 0.5641 NPC131713
Remote Similarity 0.5641 NPC81273
Remote Similarity 0.5641 NPC124567
Remote Similarity 0.5641 NPC68637
Remote Similarity 0.5641 NPC491660
Remote Similarity 0.5641 NPC491935
Remote Similarity 0.5641 NPC518369
Remote Similarity 0.5641 NPC523108
Remote Similarity 0.5641 NPC540851
Remote Similarity 0.5641 NPC569922
Remote Similarity 0.5641 NPC588492
Remote Similarity 0.5588 NPC158527
Remote Similarity 0.5588 NPC286695
Remote Similarity 0.5588 NPC500475
Remote Similarity 0.5556 NPC38707
Remote Similarity 0.5556 NPC69422
Remote Similarity 0.5455 NPC321313
Remote Similarity 0.5455 NPC86545
Remote Similarity 0.5455 NPC286498
Remote Similarity 0.5455 NPC253905
Remote Similarity 0.5455 NPC223374
Remote Similarity 0.5455 NPC168435
Remote Similarity 0.5455 NPC268169
Remote Similarity 0.5455 NPC196442
Remote Similarity 0.5455 NPC238802
Remote Similarity 0.5455 NPC301398
Remote Similarity 0.5455 NPC244265
Remote Similarity 0.5455 NPC608162
Remote Similarity 0.5455 NPC517536
Remote Similarity 0.5455 NPC525407
Remote Similarity 0.5455 NPC609004
Remote Similarity 0.5405 NPC546174
Remote Similarity 0.5385 NPC105731
Remote Similarity 0.5366 NPC127243
Remote Similarity 0.5366 NPC584500
Remote Similarity 0.5294 NPC10220
Remote Similarity 0.5294 NPC322095
Remote Similarity 0.5294 NPC476550
Remote Similarity 0.5278 NPC223675
Remote Similarity 0.5278 NPC287503
Remote Similarity 0.5278 NPC278231
Remote Similarity 0.5278 NPC72240
Remote Similarity 0.5278 NPC68577
Remote Similarity 0.5278 NPC8077
Remote Similarity 0.5278 NPC521637
Remote Similarity 0.5263 NPC33931
Remote Similarity 0.5238 NPC526848
Remote Similarity 0.5152 NPC160924
Remote Similarity 0.5152 NPC40965
Remote Similarity 0.5143 NPC286178
Remote Similarity 0.5143 NPC324391
Remote Similarity 0.5135 NPC29781

Drug Structure

External Identifiers

TTD   DNAP001342
DrugBank   DB06261
ChEMBL   CHEMBL1201784
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D04436
PubChem CID   6433082
ChEBI   134892
CAS Number  140898-97-1

Drug Properties

Molecular Weight  215.15
ALogP  -2.3261
MLogP  2.23
XLogP  1.26
HDA  4
HBD  1
Rotatable Bonds  12
TPSA  69.39
RO5 Violation  0