Drug Information

Drug ID:  NPD345
Drug Name:  Camphor
Molecular Formula:  C10H16O
Canonical SMILES:  O=C1C[C@@H]2C([C@@]1(C)CC2)(C)C
Standard InCHI:  "InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1"
Standard InCHIKey:  DSSYKIVIOFKYAU-XCBNKYQSSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD345

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
High Similarity 1.0 NPC131981
High Similarity 1.0 NPC54264
High Similarity 1.0 NPC44751
High Similarity 1.0 NPC173996
High Similarity 1.0 NPC273607
High Similarity 1.0 NPC40249
High Similarity 1.0 NPC552965
High Similarity 1.0 NPC603573
High Similarity 1.0 NPC611922
Remote Similarity 0.6522 NPC265258
Remote Similarity 0.625 NPC142099
Remote Similarity 0.6 NPC587383
Remote Similarity 0.5909 NPC30991
Remote Similarity 0.5455 NPC35472
Remote Similarity 0.5357 NPC108820
Remote Similarity 0.5357 NPC513252
Remote Similarity 0.5357 NPC537530
Remote Similarity 0.5217 NPC293343
Remote Similarity 0.5217 NPC157298
Remote Similarity 0.5217 NPC70231
Remote Similarity 0.5217 NPC20017
Remote Similarity 0.5217 NPC258672
Remote Similarity 0.5217 NPC247786
Remote Similarity 0.5217 NPC50629
Remote Similarity 0.5217 NPC136232

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  152.12
ALogP  0.9693
MLogP  2.45
XLogP  2.127
HDA  1
HBD  0
Rotatable Bonds  3
TPSA  17.07
RO5 Violation  0