Drug Information

Drug ID:  NPD630
Drug Name:  Hexaminolevulinate Hydrochloride
Molecular Formula:  C11H21NO3.ClH
Canonical SMILES:  CCCCCCOC(=O)CCC(=O)CN.Cl
Standard InCHI:  InChI=1S/C11H21NO3.ClH/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12;/h2-9,12H2,1H3;1H
Standard InCHIKey:  LZYXPFZBAZTOCH-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD630

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
Intermediate Similarity 0.7692 NPC101249
Remote Similarity 0.6604 NPC276294
Remote Similarity 0.6481 NPC323974
Remote Similarity 0.64 NPC154642
Remote Similarity 0.64 NPC80396
Remote Similarity 0.6379 NPC50457
Remote Similarity 0.6333 NPC279661
Remote Similarity 0.6333 NPC183845
Remote Similarity 0.6327 NPC154396
Remote Similarity 0.6316 NPC93081
Remote Similarity 0.6316 NPC140872
Remote Similarity 0.629 NPC278209
Remote Similarity 0.6207 NPC316231
Remote Similarity 0.6207 NPC324825
Remote Similarity 0.6207 NPC112890
Remote Similarity 0.619 NPC189301
Remote Similarity 0.619 NPC176164
Remote Similarity 0.6122 NPC286695
Remote Similarity 0.6122 NPC322892
Remote Similarity 0.6111 NPC208657
Remote Similarity 0.6094 NPC254541
Remote Similarity 0.6078 NPC80641
Remote Similarity 0.6071 NPC327698
Remote Similarity 0.6071 NPC118459
Remote Similarity 0.6038 NPC94368
Remote Similarity 0.6038 NPC80234
Remote Similarity 0.6038 NPC81263
Remote Similarity 0.6 NPC68974
Remote Similarity 0.5965 NPC52700
Remote Similarity 0.5965 NPC63182
Remote Similarity 0.5965 NPC105329
Remote Similarity 0.5965 NPC145045
Remote Similarity 0.5962 NPC14608
Remote Similarity 0.5938 NPC190385
Remote Similarity 0.5926 NPC149299
Remote Similarity 0.5926 NPC250028
Remote Similarity 0.5926 NPC256163
Remote Similarity 0.5926 NPC40597
Remote Similarity 0.5918 NPC12904
Remote Similarity 0.5918 NPC40965
Remote Similarity 0.5882 NPC155872
Remote Similarity 0.5846 NPC320598
Remote Similarity 0.5818 NPC53541
Remote Similarity 0.5789 NPC287231
Remote Similarity 0.5789 NPC273545
Remote Similarity 0.5789 NPC47363
Remote Similarity 0.5769 NPC321699
Remote Similarity 0.5741 NPC223249
Remote Similarity 0.5735 NPC145658
Remote Similarity 0.5714 NPC135539
Remote Similarity 0.5714 NPC203531
Remote Similarity 0.5714 NPC221764
Remote Similarity 0.5714 NPC2801
Remote Similarity 0.5714 NPC196359
Remote Similarity 0.5714 NPC176500
Remote Similarity 0.5714 NPC236579
Remote Similarity 0.5714 NPC78312
Remote Similarity 0.5694 NPC477642
Remote Similarity 0.5686 NPC57499
Remote Similarity 0.5686 NPC286498
Remote Similarity 0.5672 NPC477644
Remote Similarity 0.5667 NPC226027
Remote Similarity 0.5667 NPC162620
Remote Similarity 0.5667 NPC84636
Remote Similarity 0.5667 NPC62045
Remote Similarity 0.5667 NPC174246
Remote Similarity 0.5667 NPC43204
Remote Similarity 0.5667 NPC245027
Remote Similarity 0.5636 NPC165533
Remote Similarity 0.5634 NPC107224
Remote Similarity 0.5606 NPC319991

Drug Structure

External Identifiers

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

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