Drug Information

Drug ID:  NPD846
Drug Name:  Hexylresorcinol
Molecular Formula:  C12H18O2
Canonical SMILES:  CCCCCCc1ccc(cc1O)O
Standard InCHI:  "InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3"
Standard InCHIKey:  WFJIVOKAWHGMBH-UHFFFAOYSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD846

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Intermediate Similarity 0.8056 NPC563283
Remote Similarity 0.6571 NPC12611
Remote Similarity 0.6571 NPC238988
Remote Similarity 0.6176 NPC152411
Remote Similarity 0.6129 NPC80027
Remote Similarity 0.6 NPC123273
Remote Similarity 0.6 NPC318325
Remote Similarity 0.5676 NPC119860
Remote Similarity 0.5526 NPC3358
Remote Similarity 0.5526 NPC306884
Remote Similarity 0.5526 NPC500651
Remote Similarity 0.5526 NPC540506
Remote Similarity 0.5526 NPC603092
Remote Similarity 0.55 NPC159525
Remote Similarity 0.55 NPC603928
Remote Similarity 0.5429 NPC242240
Remote Similarity 0.5385 NPC196433
Remote Similarity 0.5385 NPC510759
Remote Similarity 0.5385 NPC603218
Remote Similarity 0.5135 NPC294186
Remote Similarity 0.5135 NPC147310
Remote Similarity 0.5135 NPC137415
Remote Similarity 0.5135 NPC259716
Remote Similarity 0.5135 NPC166313
Remote Similarity 0.5135 NPC192032
Remote Similarity 0.5135 NPC24407
Remote Similarity 0.5135 NPC11280
Remote Similarity 0.5135 NPC503037
Remote Similarity 0.5135 NPC535021
Remote Similarity 0.5135 NPC548778
Remote Similarity 0.5135 NPC559482
Remote Similarity 0.5116 NPC43924
Remote Similarity 0.5116 NPC129373
Remote Similarity 0.5116 NPC500526
Remote Similarity 0.5116 NPC548372
Remote Similarity 0.5116 NPC566945

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   0
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  194.13
ALogP  -1.9589
MLogP  2.56
XLogP  3.827
HDA  0
HBD  2
Rotatable Bonds  8
TPSA  40.46
RO5 Violation  0