Drug Information

Drug ID:  NPD1548
Drug Name:  Idronoxil
Molecular Formula:  C15H12O3
Canonical SMILES:  Oc1ccc(cc1)C1=Cc2c(OC1)cc(cc2)O
Standard InCHI:  "InChI=1S/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-8,16-17H,9H2"
Standard InCHIKey:  ZZUBHVMHNVYXRR-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1548

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 NPC74821
Intermediate Similarity 0.7442 NPC191903
Intermediate Similarity 0.7111 NPC275804
Remote Similarity 0.6531 NPC530522
Remote Similarity 0.6531 NPC592530
Remote Similarity 0.64 NPC168059
Remote Similarity 0.64 NPC46245
Remote Similarity 0.64 NPC98752
Remote Similarity 0.6275 NPC101804
Remote Similarity 0.6275 NPC515253
Remote Similarity 0.6275 NPC593256
Remote Similarity 0.6111 NPC542932
Remote Similarity 0.5517 NPC112117
Remote Similarity 0.5424 NPC134360
Remote Similarity 0.5424 NPC520755
Remote Similarity 0.5333 NPC215437
Remote Similarity 0.5333 NPC542745
Remote Similarity 0.5172 NPC183196

Drug Structure

External Identifiers

TTD   DCL000196
DrugBank   DB04915
ChEMBL   CHEMBL1957038
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   219100
ChEBI  
CAS Number  81267-65-4

Drug Properties

Molecular Weight  240.08
ALogP  -0.7909
MLogP  2.78
XLogP  2.635
HDA  0
HBD  2
Rotatable Bonds  3
TPSA  49.69
RO5 Violation  0