Drug Information

Drug ID:  NPD8549
Drug Name:  
Molecular Formula:  C4H10O4
Canonical SMILES:  OCC(C(CO)O)O
Standard InCHI:  "InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2"
Standard InCHIKey:  UNXHWFMMPAWVPI-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8549

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 1.0 NPC301586
High Similarity 1.0 NPC57078
High Similarity 1.0 NPC160772
High Similarity 1.0 NPC317060
High Similarity 1.0 NPC33415
High Similarity 1.0 NPC225709
High Similarity 1.0 NPC609617
High Similarity 1.0 NPC610192
Intermediate Similarity 0.7 NPC324556
Intermediate Similarity 0.7 NPC565245
Remote Similarity 0.6667 NPC157340
Remote Similarity 0.6667 NPC262129
Remote Similarity 0.6667 NPC114270
Remote Similarity 0.6667 NPC181988
Remote Similarity 0.6667 NPC609584
Remote Similarity 0.6667 NPC611705
Remote Similarity 0.6364 NPC293908
Remote Similarity 0.6364 NPC192065
Remote Similarity 0.6364 NPC32920
Remote Similarity 0.6364 NPC66052
Remote Similarity 0.6364 NPC252553
Remote Similarity 0.6364 NPC197207
Remote Similarity 0.6364 NPC187058
Remote Similarity 0.6364 NPC251656
Remote Similarity 0.6364 NPC146631
Remote Similarity 0.6364 NPC86412
Remote Similarity 0.6364 NPC182541
Remote Similarity 0.6364 NPC127074
Remote Similarity 0.6364 NPC92507
Remote Similarity 0.6364 NPC149070
Remote Similarity 0.6364 NPC220724
Remote Similarity 0.6364 NPC604579
Remote Similarity 0.6364 NPC608455
Remote Similarity 0.6364 NPC609530
Remote Similarity 0.6364 NPC611920
Remote Similarity 0.625 NPC149567
Remote Similarity 0.625 NPC85721
Remote Similarity 0.5833 NPC327569
Remote Similarity 0.5833 NPC13990
Remote Similarity 0.5833 NPC248933
Remote Similarity 0.5833 NPC31981
Remote Similarity 0.5833 NPC296071
Remote Similarity 0.5833 NPC557214
Remote Similarity 0.5833 NPC584813
Remote Similarity 0.5833 NPC610241
Remote Similarity 0.5385 NPC324114

Drug Structure

External Identifiers

TTD   DIB010245
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   8998
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  122.06
ALogP  -1.9188
MLogP  1.46
XLogP  -2.552
HDA  4
HBD  4
Rotatable Bonds  7
TPSA  80.92
RO5 Violation  0