Drug Information

Drug ID:  NPD2264
Drug Name:  Gadodiamide
Molecular Formula:  C16H29N5O8.Gd
Canonical SMILES:  CN=C(CN(CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=NC)[O-])CC(=O)O)[O-].[Gd+3]
Standard InCHI:  InChI=1S/C16H29N5O8.Gd/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);/q;+3/p-3
Standard InCHIKey:  HZHFFEYYPYZMNU-UHFFFAOYSA-K
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD2264

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
Remote Similarity 0.6667 NPC260324
Remote Similarity 0.6458 NPC69179
Remote Similarity 0.6444 NPC59650
Remote Similarity 0.62 NPC327250
Remote Similarity 0.6122 NPC216443
Remote Similarity 0.6111 NPC195448
Remote Similarity 0.6 NPC84128
Remote Similarity 0.6 NPC53858
Remote Similarity 0.5965 NPC329181
Remote Similarity 0.5965 NPC319110
Remote Similarity 0.5818 NPC297220
Remote Similarity 0.5714 NPC134570
Remote Similarity 0.5667 NPC316889
Remote Similarity 0.5667 NPC321118
Remote Similarity 0.5614 NPC227850
Remote Similarity 0.5606 NPC315744
Remote Similarity 0.56 NPC1591

Drug Structure

External Identifiers

TTD  
DrugBank   DB00225
ChEMBL  
IUPHAR/BPS  
PharmaGKB   PA164784027
KEGG Drug  
PubChem CID  
ChEBI   37333
CAS Number  131410-48-5

Drug Properties

Molecular Weight  416.18
ALogP  -4.307
MLogP  1.79
XLogP  -3.054
HDA  13
HBD  2
Rotatable Bonds  23
TPSA  195.29
RO5 Violation  2