Drug Information

Drug ID:  NPD9636
Drug Name:  Triacetin
Molecular Formula:  C9H14O6
Canonical SMILES:  CC(=O)OC(COC(=O)C)COC(=O)C
Standard InCHI:  InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3
Standard InCHIKey:  URAYPUMNDPQOKB-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9636

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 NPC281883
High Similarity 0.8966 NPC88135
Intermediate Similarity 0.8276 NPC127134
Intermediate Similarity 0.7647 NPC140229
Intermediate Similarity 0.7586 NPC110107
Intermediate Similarity 0.75 NPC232172
Intermediate Similarity 0.7333 NPC32280
Intermediate Similarity 0.7333 NPC41485
Intermediate Similarity 0.7333 NPC3693
Intermediate Similarity 0.7273 NPC265882
Intermediate Similarity 0.7241 NPC23508
Intermediate Similarity 0.7222 NPC24967
Intermediate Similarity 0.7222 NPC103612
Intermediate Similarity 0.7097 NPC166804
Intermediate Similarity 0.7097 NPC201132
Remote Similarity 0.697 NPC127696
Remote Similarity 0.6944 NPC325165
Remote Similarity 0.6875 NPC248233
Remote Similarity 0.6875 NPC143211
Remote Similarity 0.6857 NPC108238
Remote Similarity 0.6774 NPC35155
Remote Similarity 0.6765 NPC5934
Remote Similarity 0.6667 NPC203105
Remote Similarity 0.6667 NPC55956
Remote Similarity 0.6667 NPC281943
Remote Similarity 0.6667 NPC317739
Remote Similarity 0.6667 NPC8187
Remote Similarity 0.6585 NPC325102
Remote Similarity 0.6571 NPC40965
Remote Similarity 0.6571 NPC12904
Remote Similarity 0.6562 NPC211250
Remote Similarity 0.6471 NPC312003
Remote Similarity 0.6389 NPC178643
Remote Similarity 0.6389 NPC286695
Remote Similarity 0.6389 NPC217218
Remote Similarity 0.6389 NPC168714
Remote Similarity 0.6389 NPC322892
Remote Similarity 0.6389 NPC35371
Remote Similarity 0.6389 NPC41007
Remote Similarity 0.6364 NPC272307
Remote Similarity 0.6341 NPC159773
Remote Similarity 0.6316 NPC321699
Remote Similarity 0.6304 NPC55678
Remote Similarity 0.6286 NPC21374
Remote Similarity 0.6279 NPC51329
Remote Similarity 0.625 NPC28246
Remote Similarity 0.625 NPC225963
Remote Similarity 0.625 NPC474205
Remote Similarity 0.6216 NPC286498
Remote Similarity 0.6216 NPC154396
Remote Similarity 0.6207 NPC37493
Remote Similarity 0.6207 NPC43196
Remote Similarity 0.6129 NPC208021
Remote Similarity 0.6053 NPC168052
Remote Similarity 0.6053 NPC301398
Remote Similarity 0.6053 NPC191084
Remote Similarity 0.6053 NPC196442
Remote Similarity 0.6053 NPC250870
Remote Similarity 0.6053 NPC86545
Remote Similarity 0.6053 NPC223374
Remote Similarity 0.6053 NPC155872
Remote Similarity 0.6 NPC180423
Remote Similarity 0.5938 NPC8368
Remote Similarity 0.5897 NPC80396
Remote Similarity 0.5897 NPC80641
Remote Similarity 0.5897 NPC313405
Remote Similarity 0.5897 NPC154642
Remote Similarity 0.5897 NPC5505
Remote Similarity 0.5862 NPC137050
Remote Similarity 0.5854 NPC81263
Remote Similarity 0.5854 NPC94368
Remote Similarity 0.5833 NPC287811
Remote Similarity 0.5833 NPC302611
Remote Similarity 0.5814 NPC144829
Remote Similarity 0.58 NPC289979
Remote Similarity 0.58 NPC53463
Remote Similarity 0.58 NPC23155
Remote Similarity 0.58 NPC469937
Remote Similarity 0.58 NPC320588
Remote Similarity 0.5789 NPC63354
Remote Similarity 0.5789 NPC57499
Remote Similarity 0.5758 NPC304786
Remote Similarity 0.575 NPC128996
Remote Similarity 0.575 NPC14608
Remote Similarity 0.5745 NPC46254
Remote Similarity 0.5714 NPC234005
Remote Similarity 0.5714 NPC238135
Remote Similarity 0.5714 NPC231957
Remote Similarity 0.5714 NPC281043
Remote Similarity 0.5714 NPC316272
Remote Similarity 0.5676 NPC307739
Remote Similarity 0.5676 NPC76217
Remote Similarity 0.5625 NPC2419
Remote Similarity 0.561 NPC226511
Remote Similarity 0.561 NPC316546

Drug Structure

External Identifiers

TTD   DIB013233
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  218.08
ALogP  -0.2708
MLogP  1.79
XLogP  0.34
HDA  6
HBD  0
Rotatable Bonds  11
TPSA  78.9
RO5 Violation  0