Drug Information

Drug ID:  NPD1697
Drug Name:  
Molecular Formula:  C15H18O3S
Canonical SMILES:  CCc1cc(c2c1cccc(c2)C(C)C)S(=O)(=O)[O-]
Standard InCHI:  InChI=1S/C15H18O3S/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14/h5-10H,4H2,1-3H3,(H,16,17,18)/p-1
Standard InCHIKey:  NARQSHREEUXZBT-UHFFFAOYSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1697

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 0.8 NPC297358
Intermediate Similarity 0.7875 NPC22760
Intermediate Similarity 0.75 NPC264470
Intermediate Similarity 0.7045 NPC302129
Remote Similarity 0.6897 NPC212463
Remote Similarity 0.686 NPC263385
Remote Similarity 0.6707 NPC135924
Remote Similarity 0.6705 NPC1901
Remote Similarity 0.6667 NPC32312
Remote Similarity 0.6667 NPC155172
Remote Similarity 0.6667 NPC198023
Remote Similarity 0.6628 NPC181786
Remote Similarity 0.6548 NPC88566
Remote Similarity 0.6548 NPC113670
Remote Similarity 0.6548 NPC45756
Remote Similarity 0.6548 NPC21211
Remote Similarity 0.6512 NPC267443
Remote Similarity 0.6506 NPC210849
Remote Similarity 0.6429 NPC29680
Remote Similarity 0.6408 NPC261947
Remote Similarity 0.6395 NPC178527
Remote Similarity 0.6364 NPC246822
Remote Similarity 0.6364 NPC213570
Remote Similarity 0.6364 NPC473206
Remote Similarity 0.6364 NPC139416
Remote Similarity 0.6344 NPC255345
Remote Similarity 0.6341 NPC120441
Remote Similarity 0.6341 NPC212114
Remote Similarity 0.6341 NPC300345
Remote Similarity 0.6341 NPC65873
Remote Similarity 0.6327 NPC148231
Remote Similarity 0.631 NPC310758
Remote Similarity 0.631 NPC54368
Remote Similarity 0.631 NPC248705
Remote Similarity 0.631 NPC150196
Remote Similarity 0.631 NPC246588
Remote Similarity 0.631 NPC238023
Remote Similarity 0.6292 NPC251490
Remote Similarity 0.6279 NPC291066
Remote Similarity 0.6235 NPC22786
Remote Similarity 0.6235 NPC66517
Remote Similarity 0.6222 NPC158028
Remote Similarity 0.6222 NPC87099
Remote Similarity 0.6222 NPC280135
Remote Similarity 0.6222 NPC193578
Remote Similarity 0.6222 NPC39799
Remote Similarity 0.6222 NPC135433
Remote Similarity 0.6222 NPC1008
Remote Similarity 0.6222 NPC226999
Remote Similarity 0.622 NPC198841
Remote Similarity 0.622 NPC269586
Remote Similarity 0.6207 NPC36440
Remote Similarity 0.619 NPC147062
Remote Similarity 0.6154 NPC54269
Remote Similarity 0.6136 NPC6107
Remote Similarity 0.6118 NPC45255
Remote Similarity 0.6111 NPC72670
Remote Similarity 0.6105 NPC159661
Remote Similarity 0.6098 NPC149436
Remote Similarity 0.6098 NPC277704
Remote Similarity 0.6095 NPC317400
Remote Similarity 0.6071 NPC64270
Remote Similarity 0.6071 NPC114327
Remote Similarity 0.6071 NPC8235
Remote Similarity 0.6071 NPC36357
Remote Similarity 0.6047 NPC71009
Remote Similarity 0.6023 NPC289915
Remote Similarity 0.6023 NPC113837
Remote Similarity 0.6022 NPC307195
Remote Similarity 0.6019 NPC475059
Remote Similarity 0.6019 NPC475023
Remote Similarity 0.6 NPC5324
Remote Similarity 0.6 NPC103488
Remote Similarity 0.6 NPC169110
Remote Similarity 0.5962 NPC475057
Remote Similarity 0.5957 NPC35599
Remote Similarity 0.5914 NPC96835
Remote Similarity 0.5914 NPC258492
Remote Similarity 0.5895 NPC298023
Remote Similarity 0.5895 NPC3190
Remote Similarity 0.5895 NPC249018
Remote Similarity 0.5876 NPC285716
Remote Similarity 0.5876 NPC157055
Remote Similarity 0.5876 NPC17408
Remote Similarity 0.5876 NPC315216
Remote Similarity 0.5862 NPC200745
Remote Similarity 0.5842 NPC243166
Remote Similarity 0.5833 NPC224544
Remote Similarity 0.5825 NPC113307
Remote Similarity 0.5816 NPC242628
Remote Similarity 0.58 NPC95429
Remote Similarity 0.58 NPC133162
Remote Similarity 0.5778 NPC52330
Remote Similarity 0.5773 NPC272260
Remote Similarity 0.5765 NPC469807
Remote Similarity 0.5761 NPC95289
Remote Similarity 0.5758 NPC230068
Remote Similarity 0.5741 NPC251579
Remote Similarity 0.5741 NPC133135
Remote Similarity 0.5729 NPC9796
Remote Similarity 0.5714 NPC311343
Remote Similarity 0.5714 NPC477703
Remote Similarity 0.5714 NPC328178
Remote Similarity 0.57 NPC477770
Remote Similarity 0.5699 NPC74458
Remote Similarity 0.5684 NPC189371
Remote Similarity 0.567 NPC245896
Remote Similarity 0.567 NPC66270
Remote Similarity 0.566 NPC314690
Remote Similarity 0.5652 NPC200936
Remote Similarity 0.5652 NPC98880
Remote Similarity 0.5644 NPC267704
Remote Similarity 0.5638 NPC285679
Remote Similarity 0.5638 NPC244738
Remote Similarity 0.5636 NPC7435
Remote Similarity 0.5625 NPC110264
Remote Similarity 0.5618 NPC50266
Remote Similarity 0.5618 NPC22627
Remote Similarity 0.5614 NPC472700
Remote Similarity 0.5614 NPC472699
Remote Similarity 0.5612 NPC469894
Remote Similarity 0.56 NPC103387
Remote Similarity 0.56 NPC73637
Remote Similarity 0.56 NPC121478

Drug Structure

External Identifiers

TTD   DNAP001375
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   23663963
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  277.09
ALogP  -0.3395
MLogP  2.67
XLogP  5.183
HDA  3
HBD  0
Rotatable Bonds  7
TPSA  65.58
RO5 Violation  1