Drug Information

Drug ID:  NPD8196
Drug Name:  Diiodohydroxypropane
Molecular Formula:  C3H6I2O
Canonical SMILES:  ICC(CI)O
Standard InCHI:  InChI=1S/C3H6I2O/c4-1-3(6)2-5/h3,6H,1-2H2
Standard InCHIKey:  DNKPFCQEGBJJTE-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8196

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 0.7273 NPC163707
Remote Similarity 0.6667 NPC299484
Remote Similarity 0.64 NPC39977
Remote Similarity 0.619 NPC2724
Remote Similarity 0.6154 NPC245688
Remote Similarity 0.6154 NPC157340
Remote Similarity 0.6154 NPC114270
Remote Similarity 0.6087 NPC311000
Remote Similarity 0.6087 NPC34153
Remote Similarity 0.5926 NPC88887
Remote Similarity 0.5926 NPC140389
Remote Similarity 0.5926 NPC190797
Remote Similarity 0.5926 NPC272690
Remote Similarity 0.5926 NPC232554
Remote Similarity 0.5833 NPC236761
Remote Similarity 0.5714 NPC252154
Remote Similarity 0.5714 NPC560
Remote Similarity 0.5652 NPC149567
Remote Similarity 0.56 NPC294703

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  311.85
ALogP  2.3527
MLogP  1.46
XLogP  2.144
HDA  1
HBD  1
Rotatable Bonds  5
TPSA  20.23
RO5 Violation  0