Drug Information

Drug ID:  NPD1088
Drug Name:  
Molecular Formula:  C13H18O2
Canonical SMILES:  C[C@@H](c1ccc(cc1)C(C)(C)C)C(=O)O
Standard InCHI:  InChI=1S/C13H18O2/c1-9(12(14)15)10-5-7-11(8-6-10)13(2,3)4/h5-9H,1-4H3,(H,14,15)/t9-/m0/s1
Standard InCHIKey:  YEUZPPMNBARTOY-VIFPVBQESA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1088

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 0.9767 NPC274455
High Similarity 0.9767 NPC70940
High Similarity 0.9767 NPC86670
High Similarity 0.9419 NPC322387
High Similarity 0.8953 NPC285773
High Similarity 0.8876 NPC329064
High Similarity 0.8736 NPC44830
High Similarity 0.8646 NPC136810
High Similarity 0.8646 NPC133809
High Similarity 0.8646 NPC225079
High Similarity 0.8646 NPC128248
High Similarity 0.8605 NPC127343
High Similarity 0.8587 NPC86987
High Similarity 0.8586 NPC142326
High Similarity 0.8586 NPC94751
High Similarity 0.8557 NPC304873
High Similarity 0.8523 NPC288903
High Similarity 0.85 NPC249811
Intermediate Similarity 0.8454 NPC264728
Intermediate Similarity 0.8421 NPC261947
Intermediate Similarity 0.8351 NPC217621
Intermediate Similarity 0.8333 NPC294134
Intermediate Similarity 0.8333 NPC95965
Intermediate Similarity 0.8333 NPC226041
Intermediate Similarity 0.8316 NPC172925
Intermediate Similarity 0.8252 NPC95126
Intermediate Similarity 0.8252 NPC475002
Intermediate Similarity 0.8247 NPC120393
Intermediate Similarity 0.8229 NPC469893
Intermediate Similarity 0.8218 NPC37914
Intermediate Similarity 0.819 NPC471721
Intermediate Similarity 0.8182 NPC25458
Intermediate Similarity 0.8163 NPC221825
Intermediate Similarity 0.8144 NPC469891
Intermediate Similarity 0.8144 NPC469892
Intermediate Similarity 0.8144 NPC253423
Intermediate Similarity 0.8144 NPC469890
Intermediate Similarity 0.8119 NPC105899
Intermediate Similarity 0.8119 NPC471186
Intermediate Similarity 0.8111 NPC270507
Intermediate Similarity 0.81 NPC329556
Intermediate Similarity 0.8061 NPC229242
Intermediate Similarity 0.8039 NPC244933
Intermediate Similarity 0.8039 NPC85560
Intermediate Similarity 0.8022 NPC267704
Intermediate Similarity 0.802 NPC329282
Intermediate Similarity 0.8 NPC103387
Intermediate Similarity 0.8 NPC323103
Intermediate Similarity 0.8 NPC66208
Intermediate Similarity 0.8 NPC110704
Intermediate Similarity 0.8 NPC230068
Intermediate Similarity 0.8 NPC317645
Intermediate Similarity 0.7979 NPC9822
Intermediate Similarity 0.7959 NPC477767
Intermediate Similarity 0.7955 NPC103488
Intermediate Similarity 0.7944 NPC221275
Intermediate Similarity 0.7925 NPC93287
Intermediate Similarity 0.79 NPC473325
Intermediate Similarity 0.7895 NPC84288
Intermediate Similarity 0.7857 NPC61944
Intermediate Similarity 0.7798 NPC212891
Intermediate Similarity 0.7788 NPC112903
Intermediate Similarity 0.7778 NPC285716
Intermediate Similarity 0.7778 NPC121800
Intermediate Similarity 0.7778 NPC17408
Intermediate Similarity 0.7778 NPC157055
Intermediate Similarity 0.7778 NPC186933
Intermediate Similarity 0.7753 NPC224544
Intermediate Similarity 0.7745 NPC255676
Intermediate Similarity 0.7745 NPC247976
Intermediate Similarity 0.7727 NPC45794
Intermediate Similarity 0.7723 NPC469481
Intermediate Similarity 0.7714 NPC318327
Intermediate Similarity 0.7708 NPC62765
Intermediate Similarity 0.77 NPC175852
Intermediate Similarity 0.77 NPC160548
Intermediate Similarity 0.77 NPC210529
Intermediate Similarity 0.77 NPC271475
Intermediate Similarity 0.7692 NPC185763
Intermediate Similarity 0.7692 NPC83409
Intermediate Similarity 0.7674 NPC155429
Intermediate Similarity 0.7667 NPC170484
Intermediate Similarity 0.7664 NPC471189
Intermediate Similarity 0.7664 NPC471188
Intermediate Similarity 0.766 NPC474211
Intermediate Similarity 0.7647 NPC475978
Intermediate Similarity 0.7647 NPC284477
Intermediate Similarity 0.7647 NPC474820
Intermediate Similarity 0.7624 NPC7435
Intermediate Similarity 0.7619 NPC21929
Intermediate Similarity 0.7615 NPC93181
Intermediate Similarity 0.7614 NPC189371
Intermediate Similarity 0.7596 NPC172483
Intermediate Similarity 0.7593 NPC143768
Intermediate Similarity 0.7589 NPC472708
Intermediate Similarity 0.7573 NPC274443
Intermediate Similarity 0.7573 NPC160382
Intermediate Similarity 0.757 NPC265513
Intermediate Similarity 0.757 NPC474057
Intermediate Similarity 0.7553 NPC474354
Intermediate Similarity 0.7551 NPC323164
Intermediate Similarity 0.7549 NPC94487
Intermediate Similarity 0.7549 NPC52472
Intermediate Similarity 0.7549 NPC282895
Intermediate Similarity 0.7545 NPC9274
Intermediate Similarity 0.7544 NPC269923
Intermediate Similarity 0.7544 NPC167323
Intermediate Similarity 0.7524 NPC100767
Intermediate Similarity 0.7523 NPC294458
Intermediate Similarity 0.7522 NPC133389
Intermediate Similarity 0.7522 NPC234337
Intermediate Similarity 0.7522 NPC183339
Intermediate Similarity 0.75 NPC477693
Intermediate Similarity 0.75 NPC472222
Intermediate Similarity 0.75 NPC472221
Intermediate Similarity 0.75 NPC280789
Intermediate Similarity 0.75 NPC292834
Intermediate Similarity 0.75 NPC19136
Intermediate Similarity 0.75 NPC477704
Intermediate Similarity 0.7477 NPC158854
Intermediate Similarity 0.7476 NPC244427
Intermediate Similarity 0.7476 NPC222390
Intermediate Similarity 0.7474 NPC318107
Intermediate Similarity 0.7474 NPC93843
Intermediate Similarity 0.7474 NPC243166
Intermediate Similarity 0.7456 NPC241001
Intermediate Similarity 0.7455 NPC476357
Intermediate Similarity 0.7451 NPC245561
Intermediate Similarity 0.7451 NPC476042
Intermediate Similarity 0.7451 NPC203925
Intermediate Similarity 0.7451 NPC228435
Intermediate Similarity 0.7451 NPC54647
Intermediate Similarity 0.7451 NPC146351
Intermediate Similarity 0.7449 NPC187725
Intermediate Similarity 0.7449 NPC141607
Intermediate Similarity 0.7449 NPC79917
Intermediate Similarity 0.7447 NPC168855
Intermediate Similarity 0.7444 NPC298023
Intermediate Similarity 0.7434 NPC42657
Intermediate Similarity 0.7434 NPC202015
Intermediate Similarity 0.7434 NPC204784
Intermediate Similarity 0.7431 NPC477475
Intermediate Similarity 0.7431 NPC470253
Intermediate Similarity 0.7431 NPC477476
Intermediate Similarity 0.7429 NPC321670
Intermediate Similarity 0.7423 NPC1793
Intermediate Similarity 0.7423 NPC298115
Intermediate Similarity 0.7423 NPC220893
Intermediate Similarity 0.7414 NPC328107
Intermediate Similarity 0.7414 NPC85511
Intermediate Similarity 0.7411 NPC160199
Intermediate Similarity 0.7404 NPC13426
Intermediate Similarity 0.74 NPC130398
Intermediate Similarity 0.7391 NPC293831
Intermediate Similarity 0.7391 NPC369
Intermediate Similarity 0.7386 NPC285679
Intermediate Similarity 0.7383 NPC469636
Intermediate Similarity 0.7383 NPC85493
Intermediate Similarity 0.7383 NPC475006
Intermediate Similarity 0.7379 NPC70624
Intermediate Similarity 0.7368 NPC252067
Intermediate Similarity 0.7364 NPC109241
Intermediate Similarity 0.7364 NPC153053
Intermediate Similarity 0.7353 NPC317280
Intermediate Similarity 0.7353 NPC329387
Intermediate Similarity 0.7353 NPC78701
Intermediate Similarity 0.7353 NPC35448
Intermediate Similarity 0.7353 NPC225060
Intermediate Similarity 0.7347 NPC58872
Intermediate Similarity 0.7345 NPC328694
Intermediate Similarity 0.734 NPC477770
Intermediate Similarity 0.7339 NPC321852
Intermediate Similarity 0.7339 NPC218855
Intermediate Similarity 0.7328 NPC472703
Intermediate Similarity 0.7328 NPC121168
Intermediate Similarity 0.7321 NPC469843
Intermediate Similarity 0.7321 NPC105141
Intermediate Similarity 0.7321 NPC242764
Intermediate Similarity 0.7312 NPC133050
Intermediate Similarity 0.7312 NPC145053
Intermediate Similarity 0.7308 NPC188895
Intermediate Similarity 0.7303 NPC108218
Intermediate Similarity 0.73 NPC34243
Intermediate Similarity 0.73 NPC261181
Intermediate Similarity 0.7297 NPC215419
Intermediate Similarity 0.729 NPC228737
Intermediate Similarity 0.7288 NPC100402
Intermediate Similarity 0.7288 NPC9180
Intermediate Similarity 0.7282 NPC12730
Intermediate Similarity 0.7282 NPC280869
Intermediate Similarity 0.7282 NPC325497
Intermediate Similarity 0.7281 NPC476645
Intermediate Similarity 0.7273 NPC220596
Intermediate Similarity 0.7273 NPC128368
Intermediate Similarity 0.7273 NPC125226
Intermediate Similarity 0.7273 NPC133461
Intermediate Similarity 0.7273 NPC471481
Intermediate Similarity 0.7273 NPC74458
Intermediate Similarity 0.7265 NPC472704
Intermediate Similarity 0.7264 NPC13495

Drug Structure

External Identifiers

TTD   DIB008368
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  206.13
ALogP  1.6112
MLogP  2.67
XLogP  5.379
HDA  2
HBD  1
Rotatable Bonds  8
TPSA  37.3
RO5 Violation  1