Drug Information

Drug ID:  NPD398
Drug Name:  Ethambutol Hydrochloride
Molecular Formula:  C10H24N2O2.ClH
Canonical SMILES:  CC[C@H](NCCN[C@H](CO)CC)CO.Cl
Standard InCHI:  InChI=1S/C10H24N2O2.ClH/c1-3-9(7-13)11-5-6-12-10(4-2)8-14;/h9-14H,3-8H2,1-2H3;1H/t9-,10-;/m0./s1
Standard InCHIKey:  ZVRRAFGIXXGENK-IYPAPVHQSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD398

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 0.7209 NPC328729
Remote Similarity 0.6744 NPC84444
Remote Similarity 0.6744 NPC145217
Remote Similarity 0.6727 NPC272396
Remote Similarity 0.6552 NPC204709
Remote Similarity 0.6379 NPC10262
Remote Similarity 0.6379 NPC311668
Remote Similarity 0.6379 NPC65832
Remote Similarity 0.6327 NPC321202
Remote Similarity 0.6275 NPC198301
Remote Similarity 0.625 NPC474322
Remote Similarity 0.623 NPC474014
Remote Similarity 0.623 NPC314510
Remote Similarity 0.623 NPC30126
Remote Similarity 0.623 NPC57846
Remote Similarity 0.62 NPC319114
Remote Similarity 0.6167 NPC143809
Remote Similarity 0.6167 NPC290106
Remote Similarity 0.6167 NPC193593
Remote Similarity 0.6167 NPC76726
Remote Similarity 0.6136 NPC325909
Remote Similarity 0.6111 NPC29222
Remote Similarity 0.6111 NPC96966
Remote Similarity 0.6111 NPC121062
Remote Similarity 0.6066 NPC177191
Remote Similarity 0.6061 NPC268922
Remote Similarity 0.597 NPC473710
Remote Similarity 0.597 NPC475694
Remote Similarity 0.5968 NPC8087
Remote Similarity 0.5968 NPC62507
Remote Similarity 0.5965 NPC123814
Remote Similarity 0.5938 NPC474928
Remote Similarity 0.5909 NPC471418
Remote Similarity 0.5882 NPC476694
Remote Similarity 0.5882 NPC476695
Remote Similarity 0.5882 NPC476696
Remote Similarity 0.5882 NPC306973
Remote Similarity 0.5873 NPC218150
Remote Similarity 0.5873 NPC150680
Remote Similarity 0.5873 NPC22774
Remote Similarity 0.5873 NPC69669
Remote Similarity 0.5873 NPC306462
Remote Similarity 0.5873 NPC2432
Remote Similarity 0.5857 NPC78562
Remote Similarity 0.5857 NPC473588
Remote Similarity 0.5846 NPC286851
Remote Similarity 0.5846 NPC303798
Remote Similarity 0.5833 NPC278209
Remote Similarity 0.5778 NPC141902
Remote Similarity 0.5763 NPC10915
Remote Similarity 0.5714 NPC270805
Remote Similarity 0.5714 NPC17244
Remote Similarity 0.5714 NPC93888
Remote Similarity 0.5692 NPC471780
Remote Similarity 0.5692 NPC41429
Remote Similarity 0.5692 NPC75435
Remote Similarity 0.5692 NPC198341
Remote Similarity 0.5692 NPC142290
Remote Similarity 0.5692 NPC223386
Remote Similarity 0.5692 NPC471892
Remote Similarity 0.5686 NPC326992
Remote Similarity 0.5686 NPC121517
Remote Similarity 0.5686 NPC168375
Remote Similarity 0.5682 NPC136014
Remote Similarity 0.5682 NPC152949
Remote Similarity 0.5682 NPC270175
Remote Similarity 0.5652 NPC313303
Remote Similarity 0.5645 NPC476537
Remote Similarity 0.5645 NPC216415
Remote Similarity 0.5645 NPC471421
Remote Similarity 0.5645 NPC233364
Remote Similarity 0.5636 NPC136159
Remote Similarity 0.5606 NPC473952
Remote Similarity 0.5606 NPC69798
Remote Similarity 0.5606 NPC116377
Remote Similarity 0.5606 NPC315980
Remote Similarity 0.5606 NPC101746
Remote Similarity 0.5606 NPC77191

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  204.18
ALogP  -2.2892
MLogP  2.12
XLogP  -0.344
HDA  4
HBD  4
Rotatable Bonds  13
TPSA  64.52
RO5 Violation  0