Drug Information

Drug ID:  NPD164
Drug Name:  Dimethyl Phthalate
Molecular Formula:  C10H10O4
Canonical SMILES:  COC(=O)c1ccccc1C(=O)OC
Standard InCHI:  "InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3"
Standard InCHIKey:  NIQCNGHVCWTJSM-UHFFFAOYSA-N
Max Developmental Stage:  Pre-clinical
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD164

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 NPC31786
Intermediate Similarity 0.7143 NPC45613
Intermediate Similarity 0.7083 NPC593208
Remote Similarity 0.68 NPC564393
Remote Similarity 0.625 NPC119271
Remote Similarity 0.625 NPC300748
Remote Similarity 0.6207 NPC20754
Remote Similarity 0.6154 NPC174099
Remote Similarity 0.6087 NPC608341
Remote Similarity 0.6087 NPC509471
Remote Similarity 0.5556 NPC214067
Remote Similarity 0.5455 NPC203925
Remote Similarity 0.5455 NPC527653
Remote Similarity 0.5455 NPC572984
Remote Similarity 0.5333 NPC143524
Remote Similarity 0.5294 NPC496771
Remote Similarity 0.5294 NPC572769
Remote Similarity 0.5294 NPC580168
Remote Similarity 0.5294 NPC580412
Remote Similarity 0.5294 NPC592428
Remote Similarity 0.5185 NPC183860
Remote Similarity 0.5185 NPC89886
Remote Similarity 0.5185 NPC101245
Remote Similarity 0.5172 NPC10251
Remote Similarity 0.5172 NPC271027
Remote Similarity 0.5143 NPC297048

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  194.06
ALogP  0.0224
MLogP  2.12
XLogP  2.334
HDA  4
HBD  0
Rotatable Bonds  6
TPSA  52.6
RO5 Violation  0