Drug Information

Drug ID:  NPD529
Drug Name:  Cytisine
Molecular Formula:  C11H14N2O
Canonical SMILES:  O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
Standard InCHI:  InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1
Standard InCHIKey:  ANJTVLIZGCUXLD-DTWKUNHWSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD529

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 NPC132858
High Similarity 1.0 NPC267203
High Similarity 1.0 NPC77890
High Similarity 0.9189 NPC63284
High Similarity 0.9067 NPC320667
High Similarity 0.9067 NPC214125
High Similarity 0.8947 NPC244256
High Similarity 0.8947 NPC86452
Intermediate Similarity 0.8193 NPC143344
Intermediate Similarity 0.8193 NPC234822
Intermediate Similarity 0.8193 NPC78058
Intermediate Similarity 0.8193 NPC61321
Intermediate Similarity 0.8193 NPC135639
Intermediate Similarity 0.8 NPC25513
Intermediate Similarity 0.759 NPC120699
Intermediate Similarity 0.759 NPC127430
Intermediate Similarity 0.7159 NPC207048
Intermediate Similarity 0.7143 NPC308050
Remote Similarity 0.6753 NPC42477
Remote Similarity 0.6667 NPC76869
Remote Similarity 0.6667 NPC477460
Remote Similarity 0.6632 NPC145707
Remote Similarity 0.6591 NPC268580
Remote Similarity 0.6538 NPC470738
Remote Similarity 0.65 NPC206660
Remote Similarity 0.63 NPC91036
Remote Similarity 0.6237 NPC57163
Remote Similarity 0.6237 NPC116881
Remote Similarity 0.6222 NPC472194
Remote Similarity 0.6117 NPC100810
Remote Similarity 0.6117 NPC144714
Remote Similarity 0.6111 NPC28529
Remote Similarity 0.6105 NPC476141
Remote Similarity 0.6076 NPC385
Remote Similarity 0.6049 NPC477459
Remote Similarity 0.6049 NPC477461
Remote Similarity 0.6 NPC133923
Remote Similarity 0.5888 NPC472856
Remote Similarity 0.5854 NPC252684
Remote Similarity 0.5851 NPC255430
Remote Similarity 0.5778 NPC34672
Remote Similarity 0.5766 NPC143173
Remote Similarity 0.5714 NPC17497
Remote Similarity 0.5714 NPC476559
Remote Similarity 0.5714 NPC305602

Drug Structure

External Identifiers

TTD  
DrugBank   DB09028
ChEMBL   CHEMBL497939
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D07770
PubChem CID  
ChEBI   4055
CAS Number  485-35-8

Drug Properties

Molecular Weight  190.11
ALogP  -1.1881
MLogP  2.34
XLogP  -0.251
HDA  3
HBD  1
Rotatable Bonds  0
TPSA  32.34
RO5 Violation  0