Drug Information

Drug ID:  NPD816
Drug Name:  Ciclopirox
Molecular Formula:  C12H17NO2
Canonical SMILES:  Cc1cc(C2CCCCC2)n(c(=O)c1)O
Standard InCHI:  InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3
Standard InCHIKey:  SCKYRAXSEDYPSA-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD816

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 0.7045 NPC473056
Intermediate Similarity 0.7 NPC320667
Intermediate Similarity 0.7 NPC214125
Remote Similarity 0.6875 NPC63284
Remote Similarity 0.6744 NPC135639
Remote Similarity 0.6744 NPC61321
Remote Similarity 0.6744 NPC143344
Remote Similarity 0.6744 NPC234822
Remote Similarity 0.6744 NPC78058
Remote Similarity 0.6707 NPC244256
Remote Similarity 0.6707 NPC86452
Remote Similarity 0.6703 NPC247316
Remote Similarity 0.6364 NPC207048
Remote Similarity 0.6353 NPC267203
Remote Similarity 0.6353 NPC77890
Remote Similarity 0.6353 NPC132858
Remote Similarity 0.6235 NPC28529
Remote Similarity 0.6163 NPC127430
Remote Similarity 0.6163 NPC120699
Remote Similarity 0.6053 NPC42477
Remote Similarity 0.6026 NPC206660
Remote Similarity 0.5974 NPC477461
Remote Similarity 0.5974 NPC477459
Remote Similarity 0.596 NPC316730
Remote Similarity 0.5941 NPC318544
Remote Similarity 0.593 NPC308050
Remote Similarity 0.5882 NPC470073
Remote Similarity 0.587 NPC157479
Remote Similarity 0.587 NPC472136
Remote Similarity 0.5795 NPC471597
Remote Similarity 0.5795 NPC268580
Remote Similarity 0.5789 NPC385
Remote Similarity 0.5769 NPC252684
Remote Similarity 0.5761 NPC147513
Remote Similarity 0.5761 NPC76283
Remote Similarity 0.5747 NPC25513
Remote Similarity 0.5729 NPC145707
Remote Similarity 0.5714 NPC133923
Remote Similarity 0.5701 NPC44733
Remote Similarity 0.5638 NPC17497
Remote Similarity 0.5638 NPC305602
Remote Similarity 0.5625 NPC476559
Remote Similarity 0.561 NPC76869
Remote Similarity 0.561 NPC477460
Remote Similarity 0.5604 NPC215474

Drug Structure

External Identifiers

TTD   DAP000466
DrugBank   DB01188
ChEMBL   CHEMBL1413
IUPHAR/BPS  
PharmaGKB   PA164747060
KEGG Drug   D01364
PubChem CID   2749
ChEBI   453011
CAS Number  29342-05-0

Drug Properties

Molecular Weight  207.13
ALogP  -0.9255
MLogP  2.45
XLogP  2.313
HDA  1
HBD  1
Rotatable Bonds  3
TPSA  40.54
RO5 Violation  0