Drug Information

Drug ID:  NPD2395
Drug Name:  Sertraline Hydrochloride
Molecular Formula:  C17H17Cl2N.ClH
Canonical SMILES:  CN[C@H]1CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl.Cl
Standard InCHI:  InChI=1S/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17-;/m0./s1
Standard InCHIKey:  BLFQGGGGFNSJKA-XHXSRVRCSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2395

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 NPC320656
Intermediate Similarity 0.7522 NPC329430
Intermediate Similarity 0.7288 NPC239854
Intermediate Similarity 0.7105 NPC470926
Remote Similarity 0.6937 NPC169016
Remote Similarity 0.6829 NPC474695
Remote Similarity 0.6814 NPC258046
Remote Similarity 0.68 NPC77294
Remote Similarity 0.6786 NPC133162
Remote Similarity 0.6696 NPC119677
Remote Similarity 0.6694 NPC474559
Remote Similarity 0.6667 NPC313352
Remote Similarity 0.6609 NPC60408
Remote Similarity 0.6545 NPC12857
Remote Similarity 0.6455 NPC325662
Remote Similarity 0.6455 NPC98269
Remote Similarity 0.6404 NPC104070
Remote Similarity 0.6397 NPC475915
Remote Similarity 0.6371 NPC474582
Remote Similarity 0.6364 NPC139658
Remote Similarity 0.6364 NPC113099
Remote Similarity 0.6328 NPC434
Remote Similarity 0.6328 NPC79618
Remote Similarity 0.627 NPC471310
Remote Similarity 0.6224 NPC126458
Remote Similarity 0.6216 NPC271642
Remote Similarity 0.6182 NPC122327
Remote Similarity 0.6182 NPC113000
Remote Similarity 0.6182 NPC112609
Remote Similarity 0.6161 NPC290638
Remote Similarity 0.6148 NPC469330
Remote Similarity 0.6126 NPC98976
Remote Similarity 0.6098 NPC108339
Remote Similarity 0.6066 NPC108800
Remote Similarity 0.6048 NPC471319
Remote Similarity 0.6048 NPC471320
Remote Similarity 0.6016 NPC322040
Remote Similarity 0.5982 NPC276699
Remote Similarity 0.595 NPC176858
Remote Similarity 0.5948 NPC231986
Remote Similarity 0.594 NPC313981
Remote Similarity 0.5938 NPC291610
Remote Similarity 0.5912 NPC125416
Remote Similarity 0.5912 NPC313673
Remote Similarity 0.5909 NPC229235
Remote Similarity 0.5909 NPC219246
Remote Similarity 0.5902 NPC191444
Remote Similarity 0.5882 NPC246904
Remote Similarity 0.5874 NPC79698
Remote Similarity 0.5857 NPC317564
Remote Similarity 0.5833 NPC252794
Remote Similarity 0.5811 NPC149379
Remote Similarity 0.58 NPC325599
Remote Similarity 0.5776 NPC159661
Remote Similarity 0.5766 NPC471318
Remote Similarity 0.5752 NPC32002
Remote Similarity 0.5752 NPC315348
Remote Similarity 0.5743 NPC473962
Remote Similarity 0.5739 NPC249018
Remote Similarity 0.5739 NPC3190
Remote Similarity 0.5738 NPC111233
Remote Similarity 0.5738 NPC30445
Remote Similarity 0.573 NPC315617
Remote Similarity 0.573 NPC316359
Remote Similarity 0.5725 NPC473573
Remote Similarity 0.5714 NPC264580
Remote Similarity 0.5704 NPC314192
Remote Similarity 0.5691 NPC240134
Remote Similarity 0.5685 NPC145754
Remote Similarity 0.5685 NPC469949
Remote Similarity 0.5679 NPC476464
Remote Similarity 0.5677 NPC476454
Remote Similarity 0.5672 NPC302790
Remote Similarity 0.5669 NPC264589
Remote Similarity 0.5664 NPC54269
Remote Similarity 0.5646 NPC40488
Remote Similarity 0.5643 NPC313449
Remote Similarity 0.5642 NPC314058
Remote Similarity 0.5642 NPC316018
Remote Similarity 0.5641 NPC311330
Remote Similarity 0.5625 NPC206592
Remote Similarity 0.5625 NPC72670
Remote Similarity 0.5625 NPC33421

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  305.07
ALogP  0.9568
MLogP  3
XLogP  5.874
HDA  1
HBD  1
Rotatable Bonds  5
TPSA  12.03
RO5 Violation  1