Drug Information

Drug ID:  NPD8977
Drug Name:  Mitolactol
Molecular Formula:  C6H12Br2O4
Canonical SMILES:  BrC[C@H]([C@@H]([C@@H]([C@H](CBr)O)O)O)O
Standard InCHI:  InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2/t3-,4+,5+,6-
Standard InCHIKey:  VFKZTMPDYBFSTM-GUCUJZIJSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8977

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 0.7778 NPC182541
Intermediate Similarity 0.7778 NPC187058
Intermediate Similarity 0.7778 NPC197207
Intermediate Similarity 0.7778 NPC149070
Intermediate Similarity 0.7778 NPC127074
Intermediate Similarity 0.7632 NPC293908
Intermediate Similarity 0.7632 NPC86412
Intermediate Similarity 0.7632 NPC192065
Intermediate Similarity 0.7632 NPC325034
Intermediate Similarity 0.7632 NPC66052
Intermediate Similarity 0.7429 NPC33415
Intermediate Similarity 0.7429 NPC301586
Intermediate Similarity 0.7143 NPC320326
Remote Similarity 0.6744 NPC227707
Remote Similarity 0.6744 NPC266553
Remote Similarity 0.6744 NPC102981
Remote Similarity 0.6744 NPC99573
Remote Similarity 0.6744 NPC88278
Remote Similarity 0.6744 NPC111882
Remote Similarity 0.6389 NPC560
Remote Similarity 0.6304 NPC29721
Remote Similarity 0.6304 NPC70756
Remote Similarity 0.6304 NPC320240
Remote Similarity 0.6286 NPC157340
Remote Similarity 0.6222 NPC473625
Remote Similarity 0.617 NPC107091
Remote Similarity 0.617 NPC207656
Remote Similarity 0.6111 NPC140389
Remote Similarity 0.6111 NPC213764
Remote Similarity 0.6111 NPC232554
Remote Similarity 0.6111 NPC88887
Remote Similarity 0.6098 NPC227267
Remote Similarity 0.6087 NPC228782
Remote Similarity 0.6087 NPC313565
Remote Similarity 0.6087 NPC317182
Remote Similarity 0.6087 NPC320189
Remote Similarity 0.6087 NPC86191
Remote Similarity 0.6087 NPC134252
Remote Similarity 0.6087 NPC213159
Remote Similarity 0.6087 NPC291502
Remote Similarity 0.6087 NPC298699
Remote Similarity 0.6087 NPC259982
Remote Similarity 0.6053 NPC325345
Remote Similarity 0.6053 NPC159845
Remote Similarity 0.6042 NPC165846
Remote Similarity 0.6042 NPC289758
Remote Similarity 0.6042 NPC199857
Remote Similarity 0.6042 NPC92246
Remote Similarity 0.6042 NPC21209
Remote Similarity 0.6042 NPC73906
Remote Similarity 0.6042 NPC69445
Remote Similarity 0.6042 NPC285364
Remote Similarity 0.6042 NPC176017
Remote Similarity 0.6042 NPC255377
Remote Similarity 0.5946 NPC252154
Remote Similarity 0.5918 NPC321087
Remote Similarity 0.5918 NPC230789
Remote Similarity 0.5918 NPC277475
Remote Similarity 0.5918 NPC88638
Remote Similarity 0.5918 NPC252918
Remote Similarity 0.5918 NPC314613
Remote Similarity 0.5897 NPC110884
Remote Similarity 0.5833 NPC245688
Remote Similarity 0.5833 NPC62014
Remote Similarity 0.5833 NPC114270
Remote Similarity 0.5833 NPC474413
Remote Similarity 0.5833 NPC270088
Remote Similarity 0.5833 NPC473539
Remote Similarity 0.5833 NPC199270
Remote Similarity 0.58 NPC14144
Remote Similarity 0.58 NPC172086
Remote Similarity 0.58 NPC112363
Remote Similarity 0.58 NPC247546
Remote Similarity 0.5714 NPC219266
Remote Similarity 0.5686 NPC42503
Remote Similarity 0.5686 NPC82512
Remote Similarity 0.5686 NPC325822
Remote Similarity 0.5686 NPC282143
Remote Similarity 0.5686 NPC61270
Remote Similarity 0.5686 NPC299781
Remote Similarity 0.5686 NPC157193
Remote Similarity 0.5676 NPC275462
Remote Similarity 0.5652 NPC320331
Remote Similarity 0.561 NPC321170
Remote Similarity 0.561 NPC31433
Remote Similarity 0.561 NPC267243
Remote Similarity 0.561 NPC266566
Remote Similarity 0.561 NPC122962

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  305.91
ALogP  -0.242
MLogP  1.46
XLogP  -0.272
HDA  4
HBD  4
Rotatable Bonds  11
TPSA  80.92
RO5 Violation  0