Drug Information

Drug ID:  NPD9527
Drug Name:  Apraclonidine Hydrochloride
Molecular Formula:  C9H10Cl2N4.ClH
Canonical SMILES:  Nc1cc(Cl)c(c(c1)Cl)NC1=NCCN1.Cl
Standard InCHI:  InChI=1S/C9H10Cl2N4.ClH/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9;/h3-4H,1-2,12H2,(H2,13,14,15);1H
Standard InCHIKey:  OTQYGBJVDRBCHC-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9527

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
Intermediate Similarity 0.7903 NPC125416
Remote Similarity 0.6942 NPC317642
Remote Similarity 0.6613 NPC316435
Remote Similarity 0.6587 NPC474430
Remote Similarity 0.6555 NPC240134
Remote Similarity 0.6466 NPC134825
Remote Similarity 0.6408 NPC469949
Remote Similarity 0.625 NPC321053
Remote Similarity 0.6107 NPC313362
Remote Similarity 0.6103 NPC314141
Remote Similarity 0.6083 NPC229477
Remote Similarity 0.5913 NPC301874
Remote Similarity 0.5899 NPC288232
Remote Similarity 0.5746 NPC313810
Remote Similarity 0.5743 NPC145754
Remote Similarity 0.5735 NPC164802
Remote Similarity 0.5714 NPC216159
Remote Similarity 0.5703 NPC7067
Remote Similarity 0.5682 NPC326792
Remote Similarity 0.5676 NPC252794
Remote Similarity 0.5662 NPC20322
Remote Similarity 0.5643 NPC296163
Remote Similarity 0.5625 NPC204141

Drug Structure

External Identifiers

TTD  
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ChEMBL  
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PharmaGKB  
KEGG Drug  
PubChem CID  
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Drug Properties

Molecular Weight  244.03
ALogP  0.0682
MLogP  1.79
XLogP  1.366
HDA  4
HBD  3
Rotatable Bonds  5
TPSA  62.44
RO5 Violation  0