Drug Information

Drug ID:  NPD273
Drug Name:  Aprobarbital
Molecular Formula:  C10H14N2O3
Canonical SMILES:  C=CCC1(C(C)C)C(=NC(=O)N=C1O)O
Standard InCHI:  "InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)"
Standard InCHIKey:  UORJNBVJVRLXMQ-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  TTD; DrugBank

  Structural Similarity Between NPASS Natural Products and NPD273

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
Intermediate Similarity 0.7419 NPC21848
Remote Similarity 0.6765 NPC139510

Drug Structure

External Identifiers

TTD   DAP001034
DrugBank   DB01352
ChEMBL   CHEMBL7863
IUPHAR/BPS  
PharmaGKB   PA164754809
KEGG Drug   D00698
PubChem CID   6464
ChEBI   2791
CAS Number  1977/2/1

Drug Properties

Molecular Weight  210.1
ALogP  0.1711
MLogP  2.01
XLogP  2.134
HDA  5
HBD  2
Rotatable Bonds  7
TPSA  82.25
RO5 Violation  0