Drug Information

Drug ID:  NPD8606
Drug Name:  Chlorobutanol
Molecular Formula:  C4H7Cl3O
Canonical SMILES:  CC(C(Cl)(Cl)Cl)(O)C
Standard InCHI:  InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3
Standard InCHIKey:  OSASVXMJTNOKOY-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8606

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
High Similarity 1.0 NPC69906
Remote Similarity 0.6667 NPC152773
Remote Similarity 0.6154 NPC106054
Remote Similarity 0.5769 NPC254757

Drug Structure

External Identifiers

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Drug Properties

Molecular Weight  175.96
ALogP  1.822
MLogP  1.46
XLogP  2.214
HDA  1
HBD  1
Rotatable Bonds  7
TPSA  20.23
RO5 Violation  0