Drug Information

Drug ID:  NPD8558
Drug Name:  Tromethamine
Molecular Formula:  C4H11NO3
Canonical SMILES:  OCC(CO)(CO)N
Standard InCHI:  InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2
Standard InCHIKey:  LENZDBCJOHFCAS-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD8558

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 1.0 NPC313303
Intermediate Similarity 0.7436 NPC107645
Intermediate Similarity 0.7059 NPC84444
Intermediate Similarity 0.7059 NPC145217
Remote Similarity 0.6757 NPC9294
Remote Similarity 0.6452 NPC87529
Remote Similarity 0.6452 NPC94144
Remote Similarity 0.6286 NPC141902
Remote Similarity 0.625 NPC262962
Remote Similarity 0.6216 NPC328729
Remote Similarity 0.6207 NPC236761
Remote Similarity 0.6176 NPC65940
Remote Similarity 0.5952 NPC219143
Remote Similarity 0.5952 NPC226265
Remote Similarity 0.5806 NPC110344
Remote Similarity 0.5806 NPC88839
Remote Similarity 0.5806 NPC219266
Remote Similarity 0.5758 NPC88887
Remote Similarity 0.5745 NPC93888
Remote Similarity 0.5745 NPC270805
Remote Similarity 0.5714 NPC254685
Remote Similarity 0.5652 NPC181588

Drug Structure

External Identifiers

TTD   DIB004485
DrugBank   DB03754
ChEMBL   CHEMBL1200391
IUPHAR/BPS   7328
PharmaGKB  
KEGG Drug   D00396
PubChem CID   6503
ChEBI   9754
CAS Number  77-86-1

Drug Properties

Molecular Weight  121.07
ALogP  -2.3809
MLogP  1.46
XLogP  -2.662
HDA  4
HBD  4
Rotatable Bonds  7
TPSA  86.71
RO5 Violation  0