Drug Information

Drug ID:  NPD448
Drug Name:  
Molecular Formula:  C11H11Cl2N
Canonical SMILES:  Clc1ccc(cc1Cl)C12CNCC2C1
Standard InCHI:  InChI=1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2
Standard InCHIKey:  BSMNRYCSBFHEMQ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD448

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 0.7627 NPC320656
Remote Similarity 0.697 NPC139658
Remote Similarity 0.6639 NPC77294
Remote Similarity 0.6636 NPC258046
Remote Similarity 0.6633 NPC229235
Remote Similarity 0.6604 NPC169016
Remote Similarity 0.6585 NPC113099
Remote Similarity 0.6535 NPC276699
Remote Similarity 0.6529 NPC313981
Remote Similarity 0.6505 NPC12857
Remote Similarity 0.6476 NPC231986
Remote Similarity 0.6436 NPC113000
Remote Similarity 0.6436 NPC112609
Remote Similarity 0.6436 NPC122327
Remote Similarity 0.6408 NPC290638
Remote Similarity 0.6316 NPC329430
Remote Similarity 0.6296 NPC133162
Remote Similarity 0.625 NPC474559
Remote Similarity 0.625 NPC325662
Remote Similarity 0.625 NPC98269
Remote Similarity 0.6228 NPC7067
Remote Similarity 0.6139 NPC219246
Remote Similarity 0.6126 NPC60408
Remote Similarity 0.6087 NPC469330
Remote Similarity 0.6083 NPC471310
Remote Similarity 0.6058 NPC98976
Remote Similarity 0.6055 NPC119677
Remote Similarity 0.6055 NPC104070
Remote Similarity 0.6019 NPC244738
Remote Similarity 0.6 NPC271642
Remote Similarity 0.5846 NPC313673
Remote Similarity 0.5816 NPC134584
Remote Similarity 0.5812 NPC322040
Remote Similarity 0.5789 NPC30445
Remote Similarity 0.5785 NPC474582
Remote Similarity 0.5776 NPC470926
Remote Similarity 0.5766 NPC474088
Remote Similarity 0.5758 NPC29680
Remote Similarity 0.5739 NPC240134
Remote Similarity 0.5726 NPC474695
Remote Similarity 0.5714 NPC471319
Remote Similarity 0.5714 NPC471320
Remote Similarity 0.5714 NPC476454
Remote Similarity 0.566 NPC299134
Remote Similarity 0.5657 NPC135924
Remote Similarity 0.5652 NPC12429
Remote Similarity 0.563 NPC475915
Remote Similarity 0.563 NPC108339
Remote Similarity 0.561 NPC327226

Drug Structure

External Identifiers

TTD   DCL000780
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9795276
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  227.03
ALogP  0.7367
MLogP  2.34
XLogP  2.665
HDA  1
HBD  1
Rotatable Bonds  3
TPSA  12.03
RO5 Violation  0