Drug Information

Drug ID:  NPD3192
Drug Name:  Gadobutrol
Molecular Formula:  C18H34N4O9.Gd
Canonical SMILES:  OC[C@H]([C@H](N1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CO)O.[Gd+3]
Standard InCHI:  InChI=1S/C18H34N4O9.Gd/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+3/p-3/t14-,15-;/m1./s1
Standard InCHIKey:  ZPDFIIGFYAHNSK-CTHHTMFSSA-K
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD3192

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 0.6463 NPC469363
Remote Similarity 0.6308 NPC275727
Remote Similarity 0.6197 NPC160661
Remote Similarity 0.6197 NPC472609
Remote Similarity 0.6056 NPC163134
Remote Similarity 0.6056 NPC471419
Remote Similarity 0.5976 NPC246005
Remote Similarity 0.5946 NPC10716
Remote Similarity 0.5942 NPC170172
Remote Similarity 0.5938 NPC27359
Remote Similarity 0.5938 NPC198398
Remote Similarity 0.5938 NPC295832
Remote Similarity 0.5867 NPC29598
Remote Similarity 0.5867 NPC193280
Remote Similarity 0.5867 NPC314273
Remote Similarity 0.5867 NPC212866
Remote Similarity 0.5857 NPC177191
Remote Similarity 0.5844 NPC55274
Remote Similarity 0.5811 NPC184150
Remote Similarity 0.5811 NPC196359
Remote Similarity 0.5811 NPC221764
Remote Similarity 0.5811 NPC78312
Remote Similarity 0.5811 NPC135539
Remote Similarity 0.5811 NPC141156
Remote Similarity 0.5797 NPC43169
Remote Similarity 0.5797 NPC328447
Remote Similarity 0.5797 NPC327895
Remote Similarity 0.5797 NPC112224
Remote Similarity 0.5797 NPC93861
Remote Similarity 0.5761 NPC473597
Remote Similarity 0.5733 NPC107224
Remote Similarity 0.5733 NPC254617
Remote Similarity 0.5733 NPC474469
Remote Similarity 0.5733 NPC74555
Remote Similarity 0.5733 NPC266242
Remote Similarity 0.5733 NPC306763
Remote Similarity 0.5714 NPC477730
Remote Similarity 0.5714 NPC81384
Remote Similarity 0.5714 NPC473599
Remote Similarity 0.5682 NPC275715
Remote Similarity 0.5676 NPC12514
Remote Similarity 0.5676 NPC294883
Remote Similarity 0.5663 NPC314466
Remote Similarity 0.5663 NPC475542
Remote Similarity 0.5658 NPC473419
Remote Similarity 0.5658 NPC473985
Remote Similarity 0.5658 NPC28348
Remote Similarity 0.5658 NPC474298
Remote Similarity 0.5658 NPC475127
Remote Similarity 0.5658 NPC475715
Remote Similarity 0.5658 NPC474299
Remote Similarity 0.5658 NPC475808
Remote Similarity 0.5652 NPC65832
Remote Similarity 0.5652 NPC311668
Remote Similarity 0.5652 NPC10262
Remote Similarity 0.5641 NPC141325
Remote Similarity 0.5641 NPC474468
Remote Similarity 0.5641 NPC29326
Remote Similarity 0.5638 NPC475440
Remote Similarity 0.5625 NPC470782
Remote Similarity 0.5625 NPC476130
Remote Similarity 0.5625 NPC476324
Remote Similarity 0.56 NPC59221

Drug Structure

External Identifiers

TTD  
DrugBank   DB06703
ChEMBL   CHEMBL2218860
IUPHAR/BPS  
PharmaGKB   PA165958377
KEGG Drug   D07420
PubChem CID  
ChEBI   68841
CAS Number  770691-21-9

Drug Properties

Molecular Weight  447.21
ALogP  -4.6711
MLogP  2.01
XLogP  -5.938
HDA  13
HBD  3
Rotatable Bonds  16
TPSA  194.04
RO5 Violation  1