Drug Information

Drug ID:  NPD844
Drug Name:  Amylmetacresol
Molecular Formula:  C12H18O
Canonical SMILES:  CCCCCc1ccc(cc1O)C
Standard InCHI:  InChI=1S/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3
Standard InCHIKey:  CKGWFZQGEQJZIL-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD844

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 0.978 NPC6597
High Similarity 0.978 NPC79241
High Similarity 0.9674 NPC33675
High Similarity 0.9674 NPC299762
High Similarity 0.967 NPC312132
High Similarity 0.967 NPC259512
High Similarity 0.9663 NPC231150
High Similarity 0.957 NPC72729
High Similarity 0.9468 NPC252105
High Similarity 0.9368 NPC235762
High Similarity 0.9368 NPC471228
High Similarity 0.9362 NPC174911
High Similarity 0.9341 NPC162314
High Similarity 0.9341 NPC147284
High Similarity 0.9341 NPC210497
High Similarity 0.9341 NPC3358
High Similarity 0.9341 NPC94139
High Similarity 0.9341 NPC306884
High Similarity 0.9333 NPC192
High Similarity 0.9326 NPC27974
High Similarity 0.9271 NPC475225
High Similarity 0.9263 NPC477685
High Similarity 0.9239 NPC152415
High Similarity 0.9239 NPC245187
High Similarity 0.9213 NPC307235
High Similarity 0.9213 NPC407
High Similarity 0.9175 NPC47284
High Similarity 0.9158 NPC129373
High Similarity 0.9158 NPC248396
High Similarity 0.9158 NPC48730
High Similarity 0.9149 NPC152097
High Similarity 0.913 NPC55903
High Similarity 0.9101 NPC155393
High Similarity 0.9082 NPC310456
High Similarity 0.9082 NPC53740
High Similarity 0.9072 NPC227458
High Similarity 0.9072 NPC218879
High Similarity 0.9072 NPC244513
High Similarity 0.9062 NPC80800
High Similarity 0.9053 NPC260775
High Similarity 0.9032 NPC76938
High Similarity 0.9022 NPC306074
High Similarity 0.9011 NPC123273
High Similarity 0.9011 NPC318325
High Similarity 0.9011 NPC242240
High Similarity 0.899 NPC66834
High Similarity 0.899 NPC204901
High Similarity 0.899 NPC232523
High Similarity 0.899 NPC158253
High Similarity 0.8989 NPC286904
High Similarity 0.8989 NPC150837
High Similarity 0.898 NPC37802
High Similarity 0.898 NPC117115
High Similarity 0.8969 NPC108497
High Similarity 0.8958 NPC12931
High Similarity 0.8958 NPC130756
High Similarity 0.8958 NPC70677
High Similarity 0.8947 NPC77492
High Similarity 0.8947 NPC475078
High Similarity 0.8947 NPC474073
High Similarity 0.8936 NPC222146
High Similarity 0.8936 NPC32714
High Similarity 0.8925 NPC29373
High Similarity 0.8901 NPC25493
High Similarity 0.8901 NPC19680
High Similarity 0.8901 NPC113460
High Similarity 0.89 NPC174981
High Similarity 0.89 NPC306295
High Similarity 0.89 NPC64586
High Similarity 0.8889 NPC201662
High Similarity 0.8889 NPC12640
High Similarity 0.8889 NPC99836
High Similarity 0.8889 NPC21594
High Similarity 0.8878 NPC272029
High Similarity 0.8878 NPC238696
High Similarity 0.8854 NPC122005
High Similarity 0.8854 NPC252821
High Similarity 0.883 NPC289769
High Similarity 0.883 NPC316301
High Similarity 0.883 NPC27323
High Similarity 0.8817 NPC204210
High Similarity 0.8817 NPC304541
High Similarity 0.8812 NPC58865
High Similarity 0.8812 NPC19808
High Similarity 0.8812 NPC33728
High Similarity 0.8804 NPC280347
High Similarity 0.8804 NPC258219
High Similarity 0.8804 NPC177420
High Similarity 0.88 NPC151477
High Similarity 0.8791 NPC23167
High Similarity 0.8776 NPC269212
High Similarity 0.8763 NPC225506
High Similarity 0.875 NPC156313
High Similarity 0.8737 NPC274678
High Similarity 0.8737 NPC8392
High Similarity 0.8723 NPC271440
High Similarity 0.871 NPC55561
High Similarity 0.87 NPC155072
High Similarity 0.8687 NPC475580
High Similarity 0.8681 NPC197783
High Similarity 0.8673 NPC12221
High Similarity 0.866 NPC128723
High Similarity 0.8641 NPC224527
High Similarity 0.8632 NPC128062
High Similarity 0.8627 NPC299568
High Similarity 0.8627 NPC186385
High Similarity 0.8617 NPC155908
High Similarity 0.8614 NPC320439
High Similarity 0.8614 NPC474352
High Similarity 0.8602 NPC70436
High Similarity 0.8587 NPC184169
High Similarity 0.8586 NPC302219
High Similarity 0.8586 NPC106396
High Similarity 0.8586 NPC53051
High Similarity 0.8586 NPC24404
High Similarity 0.8586 NPC242342
High Similarity 0.8586 NPC146798
High Similarity 0.8586 NPC85479
High Similarity 0.8586 NPC222522
High Similarity 0.8586 NPC168303
High Similarity 0.8586 NPC249828
High Similarity 0.8586 NPC313030
High Similarity 0.8586 NPC71002
High Similarity 0.8586 NPC94351
High Similarity 0.8571 NPC10588
High Similarity 0.8571 NPC248817
High Similarity 0.8571 NPC130103
High Similarity 0.8571 NPC166761
High Similarity 0.8571 NPC211885
High Similarity 0.8571 NPC294741
High Similarity 0.8571 NPC175313
High Similarity 0.8558 NPC302371
High Similarity 0.8558 NPC228452
High Similarity 0.8558 NPC166995
High Similarity 0.8558 NPC46940
High Similarity 0.8558 NPC26615
High Similarity 0.8558 NPC250323
High Similarity 0.8557 NPC225464
High Similarity 0.8544 NPC132720
High Similarity 0.8542 NPC26244
High Similarity 0.8542 NPC144682
High Similarity 0.8515 NPC469913
High Similarity 0.8511 NPC312304
High Similarity 0.85 NPC102216
Intermediate Similarity 0.8485 NPC284011
Intermediate Similarity 0.8485 NPC137415
Intermediate Similarity 0.8485 NPC166313
Intermediate Similarity 0.8485 NPC11280
Intermediate Similarity 0.8485 NPC294186
Intermediate Similarity 0.8485 NPC147310
Intermediate Similarity 0.8485 NPC72947
Intermediate Similarity 0.8485 NPC24407
Intermediate Similarity 0.8485 NPC192032
Intermediate Similarity 0.8476 NPC190212
Intermediate Similarity 0.8476 NPC715
Intermediate Similarity 0.8476 NPC117846
Intermediate Similarity 0.8469 NPC92730
Intermediate Similarity 0.8462 NPC77772
Intermediate Similarity 0.8462 NPC151537
Intermediate Similarity 0.8462 NPC266937
Intermediate Similarity 0.8462 NPC470770
Intermediate Similarity 0.8462 NPC469912
Intermediate Similarity 0.8462 NPC176279
Intermediate Similarity 0.8462 NPC124436
Intermediate Similarity 0.8462 NPC265146
Intermediate Similarity 0.8462 NPC474354
Intermediate Similarity 0.8462 NPC95716
Intermediate Similarity 0.8462 NPC260323
Intermediate Similarity 0.8462 NPC54373
Intermediate Similarity 0.8454 NPC473388
Intermediate Similarity 0.8454 NPC202986
Intermediate Similarity 0.8447 NPC314187
Intermediate Similarity 0.8447 NPC473524
Intermediate Similarity 0.8438 NPC151715
Intermediate Similarity 0.8431 NPC233320
Intermediate Similarity 0.8421 NPC45040
Intermediate Similarity 0.8416 NPC471350
Intermediate Similarity 0.8416 NPC138942
Intermediate Similarity 0.8404 NPC98772
Intermediate Similarity 0.84 NPC168393
Intermediate Similarity 0.84 NPC196479
Intermediate Similarity 0.84 NPC233827
Intermediate Similarity 0.84 NPC24327
Intermediate Similarity 0.84 NPC168829
Intermediate Similarity 0.84 NPC12870
Intermediate Similarity 0.8396 NPC195922
Intermediate Similarity 0.8396 NPC41851
Intermediate Similarity 0.8381 NPC62867
Intermediate Similarity 0.8381 NPC177962
Intermediate Similarity 0.837 NPC474211
Intermediate Similarity 0.8367 NPC32674
Intermediate Similarity 0.8367 NPC88420
Intermediate Similarity 0.8367 NPC109955
Intermediate Similarity 0.8365 NPC224870
Intermediate Similarity 0.8365 NPC141782
Intermediate Similarity 0.8365 NPC13482
Intermediate Similarity 0.8352 NPC168855
Intermediate Similarity 0.835 NPC11554
Intermediate Similarity 0.835 NPC279887
Intermediate Similarity 0.835 NPC68260

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  178.14
ALogP  -0.5686
MLogP  2.67
XLogP  4.755
HDA  0
HBD  1
Rotatable Bonds  7
TPSA  20.23
RO5 Violation  0