Drug Information

Drug ID:  NPD903
Drug Name:  Carisoprodol
Molecular Formula:  C12H24N2O4
Canonical SMILES:  CCCC(COC(=N)O)(COC(=NC(C)C)O)C
Standard InCHI:  InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)
Standard InCHIKey:  OFZCIYFFPZCNJE-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD903

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
Remote Similarity 0.6491 NPC137327
Remote Similarity 0.625 NPC80350
Remote Similarity 0.623 NPC472578
Remote Similarity 0.6071 NPC180402
Remote Similarity 0.6071 NPC87359
Remote Similarity 0.6066 NPC317147
Remote Similarity 0.6029 NPC472579
Remote Similarity 0.6 NPC471917
Remote Similarity 0.5873 NPC327748
Remote Similarity 0.5873 NPC321468
Remote Similarity 0.5862 NPC321394
Remote Similarity 0.5862 NPC326283
Remote Similarity 0.5806 NPC318260
Remote Similarity 0.5781 NPC471129
Remote Similarity 0.5781 NPC327170
Remote Similarity 0.5781 NPC329564
Remote Similarity 0.5714 NPC478256
Remote Similarity 0.5672 NPC41429
Remote Similarity 0.5625 NPC316826
Remote Similarity 0.5625 NPC317143

Drug Structure

External Identifiers

TTD   DIB013592
DrugBank   DB00395
ChEMBL   CHEMBL1233
IUPHAR/BPS   7610
PharmaGKB   PA448809
KEGG Drug   D00768
PubChem CID   2576
ChEBI   3419
CAS Number  78-44-4

Drug Properties

Molecular Weight  260.17
ALogP  0.9996
MLogP  2.12
XLogP  3.723
HDA  6
HBD  3
Rotatable Bonds  15
TPSA  95.13
RO5 Violation  0