Drug Information

Drug ID:  NPD3012
Drug Name:  Vortioxetine
Molecular Formula:  C18H22N2S
Canonical SMILES:  Cc1ccc(c(c1)C)Sc1ccccc1N1CC[NH2+]CC1
Standard InCHI:  InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3/p+1
Standard InCHIKey:  YQNWZWMKLDQSAC-UHFFFAOYSA-O
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD3012

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 0.8397 NPC473417
Intermediate Similarity 0.7851 NPC328877
Intermediate Similarity 0.7541 NPC291610
Intermediate Similarity 0.7388 NPC475915
Intermediate Similarity 0.7 NPC252794
Remote Similarity 0.6974 NPC321617
Remote Similarity 0.6923 NPC302790
Remote Similarity 0.6765 NPC313673
Remote Similarity 0.6715 NPC313449
Remote Similarity 0.6715 NPC192209
Remote Similarity 0.6711 NPC320863
Remote Similarity 0.6667 NPC296163
Remote Similarity 0.664 NPC329430
Remote Similarity 0.6597 NPC145754
Remote Similarity 0.6591 NPC434
Remote Similarity 0.6591 NPC79618
Remote Similarity 0.6552 NPC328590
Remote Similarity 0.6544 NPC187036
Remote Similarity 0.6478 NPC161108
Remote Similarity 0.6446 NPC229477
Remote Similarity 0.6417 NPC134825
Remote Similarity 0.64 NPC470926
Remote Similarity 0.6364 NPC169016
Remote Similarity 0.6331 NPC288232
Remote Similarity 0.632 NPC191444
Remote Similarity 0.6319 NPC474791
Remote Similarity 0.629 NPC175916
Remote Similarity 0.629 NPC111233
Remote Similarity 0.6258 NPC469897
Remote Similarity 0.6257 NPC66699
Remote Similarity 0.625 NPC198988
Remote Similarity 0.624 NPC176858
Remote Similarity 0.6212 NPC239854
Remote Similarity 0.6209 NPC325252
Remote Similarity 0.6203 NPC264589
Remote Similarity 0.6197 NPC264580
Remote Similarity 0.6194 NPC88097
Remote Similarity 0.6174 NPC9856
Remote Similarity 0.6158 NPC124636
Remote Similarity 0.6154 NPC226143
Remote Similarity 0.6149 NPC206592
Remote Similarity 0.6148 NPC119677
Remote Similarity 0.6138 NPC268534
Remote Similarity 0.6129 NPC258046
Remote Similarity 0.6126 NPC193370
Remote Similarity 0.6125 NPC109787
Remote Similarity 0.6074 NPC313362
Remote Similarity 0.6061 NPC222029
Remote Similarity 0.6051 NPC2949
Remote Similarity 0.6051 NPC59084
Remote Similarity 0.6049 NPC33421
Remote Similarity 0.6049 NPC148592
Remote Similarity 0.6047 NPC469330
Remote Similarity 0.6045 NPC474430
Remote Similarity 0.604 NPC476950
Remote Similarity 0.6037 NPC476219
Remote Similarity 0.6032 NPC30445
Remote Similarity 0.6025 NPC21605
Remote Similarity 0.6024 NPC276085
Remote Similarity 0.6024 NPC474880
Remote Similarity 0.6024 NPC221786
Remote Similarity 0.6024 NPC475990
Remote Similarity 0.6021 NPC147810
Remote Similarity 0.6014 NPC122718
Remote Similarity 0.6013 NPC316104
Remote Similarity 0.6013 NPC162417
Remote Similarity 0.6013 NPC473868
Remote Similarity 0.6013 NPC63157
Remote Similarity 0.601 NPC471741
Remote Similarity 0.6 NPC12857
Remote Similarity 0.5987 NPC53044
Remote Similarity 0.5984 NPC173991
Remote Similarity 0.5969 NPC108800
Remote Similarity 0.5962 NPC314102
Remote Similarity 0.5962 NPC251722
Remote Similarity 0.5959 NPC257490
Remote Similarity 0.5957 NPC314141
Remote Similarity 0.5952 NPC262295
Remote Similarity 0.5949 NPC115611
Remote Similarity 0.5948 NPC475450
Remote Similarity 0.5939 NPC476297
Remote Similarity 0.5933 NPC476140
Remote Similarity 0.5928 NPC56765
Remote Similarity 0.5924 NPC130251
Remote Similarity 0.5918 NPC173344
Remote Similarity 0.5901 NPC470440
Remote Similarity 0.5901 NPC204141
Remote Similarity 0.5897 NPC218268
Remote Similarity 0.5893 NPC229173
Remote Similarity 0.589 NPC279385
Remote Similarity 0.589 NPC473329
Remote Similarity 0.589 NPC179605
Remote Similarity 0.5888 NPC149014
Remote Similarity 0.5887 NPC104070
Remote Similarity 0.5882 NPC476685
Remote Similarity 0.5882 NPC476689
Remote Similarity 0.5882 NPC476687
Remote Similarity 0.5879 NPC325903
Remote Similarity 0.5875 NPC311330
Remote Similarity 0.5875 NPC20144
Remote Similarity 0.5874 NPC218710
Remote Similarity 0.5867 NPC245244
Remote Similarity 0.5867 NPC166424
Remote Similarity 0.5867 NPC146373
Remote Similarity 0.5862 NPC81561
Remote Similarity 0.5862 NPC228515
Remote Similarity 0.5854 NPC475763
Remote Similarity 0.585 NPC215519
Remote Similarity 0.585 NPC103292
Remote Similarity 0.5839 NPC313850
Remote Similarity 0.5839 NPC192533
Remote Similarity 0.5833 NPC325599
Remote Similarity 0.5833 NPC471123
Remote Similarity 0.5833 NPC125416
Remote Similarity 0.5833 NPC271642
Remote Similarity 0.5829 NPC77022
Remote Similarity 0.5828 NPC478079
Remote Similarity 0.5828 NPC469949
Remote Similarity 0.5827 NPC164802
Remote Similarity 0.5822 NPC162689
Remote Similarity 0.5822 NPC291962
Remote Similarity 0.5822 NPC177684
Remote Similarity 0.5822 NPC54102
Remote Similarity 0.5818 NPC470233
Remote Similarity 0.5818 NPC470823
Remote Similarity 0.5817 NPC473587
Remote Similarity 0.5813 NPC88121
Remote Similarity 0.5806 NPC473930
Remote Similarity 0.5806 NPC313352
Remote Similarity 0.5806 NPC184437
Remote Similarity 0.5802 NPC469735
Remote Similarity 0.58 NPC216221
Remote Similarity 0.5793 NPC321911
Remote Similarity 0.5793 NPC148140
Remote Similarity 0.5786 NPC470301
Remote Similarity 0.5786 NPC73767
Remote Similarity 0.5782 NPC316582
Remote Similarity 0.5782 NPC161956
Remote Similarity 0.5782 NPC258531
Remote Similarity 0.5782 NPC112373
Remote Similarity 0.5779 NPC22079
Remote Similarity 0.5779 NPC475428
Remote Similarity 0.5779 NPC282398
Remote Similarity 0.5767 NPC469740
Remote Similarity 0.5767 NPC469308
Remote Similarity 0.5759 NPC469560
Remote Similarity 0.5758 NPC108339
Remote Similarity 0.5758 NPC66936
Remote Similarity 0.5752 NPC473762
Remote Similarity 0.5752 NPC89490
Remote Similarity 0.575 NPC98976
Remote Similarity 0.575 NPC469779
Remote Similarity 0.575 NPC469783
Remote Similarity 0.575 NPC469767
Remote Similarity 0.575 NPC469761
Remote Similarity 0.575 NPC469768
Remote Similarity 0.575 NPC284635
Remote Similarity 0.575 NPC469780
Remote Similarity 0.575 NPC469784
Remote Similarity 0.5742 NPC179365
Remote Similarity 0.5742 NPC101165
Remote Similarity 0.574 NPC318065
Remote Similarity 0.574 NPC206819
Remote Similarity 0.5732 NPC179787
Remote Similarity 0.5732 NPC201380
Remote Similarity 0.5732 NPC469811
Remote Similarity 0.5731 NPC271797
Remote Similarity 0.5731 NPC90723
Remote Similarity 0.5731 NPC21174
Remote Similarity 0.5725 NPC474695
Remote Similarity 0.5723 NPC117032
Remote Similarity 0.5723 NPC216713
Remote Similarity 0.5714 NPC242269
Remote Similarity 0.5714 NPC475090
Remote Similarity 0.5714 NPC475105
Remote Similarity 0.5714 NPC469766
Remote Similarity 0.5714 NPC133162
Remote Similarity 0.5714 NPC329896
Remote Similarity 0.5706 NPC215584
Remote Similarity 0.5706 NPC44773
Remote Similarity 0.5702 NPC139658
Remote Similarity 0.5695 NPC27740
Remote Similarity 0.569 NPC474897
Remote Similarity 0.5689 NPC200214
Remote Similarity 0.5687 NPC22082
Remote Similarity 0.5687 NPC110126
Remote Similarity 0.5687 NPC186284
Remote Similarity 0.5687 NPC104483
Remote Similarity 0.5687 NPC301760
Remote Similarity 0.5687 NPC2823
Remote Similarity 0.5686 NPC209389
Remote Similarity 0.5686 NPC321053
Remote Similarity 0.5682 NPC322040
Remote Similarity 0.5682 NPC475097
Remote Similarity 0.568 NPC286427
Remote Similarity 0.568 NPC61013
Remote Similarity 0.5673 NPC99632
Remote Similarity 0.5673 NPC282339
Remote Similarity 0.5673 NPC469741
Remote Similarity 0.5671 NPC63545

Drug Structure

External Identifiers

TTD  
DrugBank   DB09068
ChEMBL   CHEMBL2104993
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D10184
PubChem CID  
ChEBI   76017
CAS Number  508233-74-7

Drug Properties

Molecular Weight  299.16
ALogP  0.4903
MLogP  3.11
XLogP  4.776
HDA  1
HBD  1
Rotatable Bonds  5
TPSA  45.15
RO5 Violation  0