Drug Information

Drug ID:  NPD1240
Drug Name:  Oxybenzone
Molecular Formula:  C14H12O3
Canonical SMILES:  COc1ccc(c(c1)O)C(=O)c1ccccc1
Standard InCHI:  "InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3"
Standard InCHIKey:  DXGLGDHPHMLXJC-UHFFFAOYSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1240

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 NPC551469
High Similarity 1.0 NPC599885
Intermediate Similarity 0.7027 NPC138050
Remote Similarity 0.675 NPC183655
Remote Similarity 0.5952 NPC12090
Remote Similarity 0.5714 NPC165522
Remote Similarity 0.5455 NPC540399
Remote Similarity 0.5405 NPC78662
Remote Similarity 0.5333 NPC152674
Remote Similarity 0.5263 NPC186098
Remote Similarity 0.5263 NPC534325
Remote Similarity 0.5263 NPC607977
Remote Similarity 0.5238 NPC131937
Remote Similarity 0.5238 NPC547513
Remote Similarity 0.5116 NPC492495
Remote Similarity 0.5111 NPC33284

Drug Structure

External Identifiers

TTD  
DrugBank   DB01428
ChEMBL   CHEMBL1625
IUPHAR/BPS  
PharmaGKB   PA164742933
KEGG Drug   D05309
PubChem CID   0
ChEBI   34283
CAS Number  131-57-7

Drug Properties

Molecular Weight  228.08
ALogP  -0.7759
MLogP  2.67
XLogP  4.066
HDA  1
HBD  1
Rotatable Bonds  5
TPSA  46.53
RO5 Violation  0