Drug Information

Drug ID:  NPD956
Drug Name:  
Molecular Formula:  C13H11NO5
Canonical SMILES:  CCn1cc(C(=O)O)c(=O)c2c1cc1OCOc1c2
Standard InCHI:  InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)
Standard InCHIKey:  KYGZCKSPAKDVKC-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD956

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 0.8324 NPC5167
Intermediate Similarity 0.8128 NPC85613
Intermediate Similarity 0.809 NPC268077
Intermediate Similarity 0.8058 NPC87560
Intermediate Similarity 0.8058 NPC195120
Intermediate Similarity 0.803 NPC295479
Intermediate Similarity 0.803 NPC220241
Intermediate Similarity 0.795 NPC207971
Intermediate Similarity 0.7949 NPC254957
Intermediate Similarity 0.7895 NPC118154
Intermediate Similarity 0.7895 NPC157983
Intermediate Similarity 0.7879 NPC71124
Intermediate Similarity 0.7816 NPC119722
Intermediate Similarity 0.7799 NPC182853
Intermediate Similarity 0.7784 NPC299582
Intermediate Similarity 0.7751 NPC126556
Intermediate Similarity 0.775 NPC5374
Intermediate Similarity 0.7749 NPC283810
Intermediate Similarity 0.7734 NPC475147
Intermediate Similarity 0.7718 NPC269449
Intermediate Similarity 0.7653 NPC148124
Intermediate Similarity 0.7622 NPC93653
Intermediate Similarity 0.7606 NPC99724
Intermediate Similarity 0.7606 NPC118189
Intermediate Similarity 0.7585 NPC475133
Intermediate Similarity 0.7576 NPC1820
Intermediate Similarity 0.7547 NPC134702
Intermediate Similarity 0.7524 NPC268223
Intermediate Similarity 0.7524 NPC114468
Intermediate Similarity 0.7523 NPC76478
Intermediate Similarity 0.7523 NPC128476
Intermediate Similarity 0.7512 NPC248903
Intermediate Similarity 0.7512 NPC41216
Intermediate Similarity 0.7488 NPC2905
Intermediate Similarity 0.7488 NPC148391
Intermediate Similarity 0.7474 NPC98416
Intermediate Similarity 0.7465 NPC26928
Intermediate Similarity 0.745 NPC206109
Intermediate Similarity 0.745 NPC114039
Intermediate Similarity 0.7423 NPC287152
Intermediate Similarity 0.7419 NPC19175
Intermediate Similarity 0.7406 NPC55470
Intermediate Similarity 0.7393 NPC470482
Intermediate Similarity 0.7393 NPC116178
Intermediate Similarity 0.7393 NPC470481
Intermediate Similarity 0.7393 NPC10732
Intermediate Similarity 0.7363 NPC226708
Intermediate Similarity 0.7358 NPC217903
Intermediate Similarity 0.7358 NPC321166
Intermediate Similarity 0.7336 NPC195636
Intermediate Similarity 0.7321 NPC198160
Intermediate Similarity 0.732 NPC303581
Intermediate Similarity 0.732 NPC67978
Intermediate Similarity 0.7311 NPC127996
Intermediate Similarity 0.7308 NPC163829
Intermediate Similarity 0.7306 NPC86469
Intermediate Similarity 0.7286 NPC330683
Intermediate Similarity 0.7286 NPC116007
Intermediate Similarity 0.7286 NPC329567
Intermediate Similarity 0.7281 NPC46259
Intermediate Similarity 0.7281 NPC7560
Intermediate Similarity 0.7277 NPC291173
Intermediate Similarity 0.7273 NPC158551
Intermediate Similarity 0.7268 NPC193906
Intermediate Similarity 0.7268 NPC23080
Intermediate Similarity 0.7264 NPC82541
Intermediate Similarity 0.7255 NPC33256
Intermediate Similarity 0.7245 NPC308267
Intermediate Similarity 0.724 NPC306669
Intermediate Similarity 0.7238 NPC212123
Intermediate Similarity 0.7235 NPC476069
Intermediate Similarity 0.7233 NPC207239
Intermediate Similarity 0.7227 NPC476436
Intermediate Similarity 0.7225 NPC87714
Intermediate Similarity 0.7225 NPC24954
Intermediate Similarity 0.7206 NPC469816
Intermediate Similarity 0.7206 NPC469815
Intermediate Similarity 0.7204 NPC207873
Intermediate Similarity 0.7204 NPC100573
Intermediate Similarity 0.72 NPC83511
Intermediate Similarity 0.7195 NPC13249
Intermediate Similarity 0.7182 NPC122886
Intermediate Similarity 0.7151 NPC470088
Intermediate Similarity 0.7143 NPC22476
Intermediate Similarity 0.7136 NPC27887
Intermediate Similarity 0.7136 NPC24228
Intermediate Similarity 0.7129 NPC15987
Intermediate Similarity 0.7129 NPC477186
Intermediate Similarity 0.7123 NPC329830
Intermediate Similarity 0.712 NPC469978
Intermediate Similarity 0.7116 NPC30749
Intermediate Similarity 0.7115 NPC127178
Intermediate Similarity 0.7097 NPC313327
Intermediate Similarity 0.7097 NPC144691
Intermediate Similarity 0.7094 NPC45389
Intermediate Similarity 0.709 NPC470708
Intermediate Similarity 0.7087 NPC125924
Intermediate Similarity 0.7085 NPC121400
Intermediate Similarity 0.7083 NPC204867
Intermediate Similarity 0.7083 NPC135006
Intermediate Similarity 0.7075 NPC308943
Intermediate Similarity 0.7075 NPC478075
Intermediate Similarity 0.7072 NPC285254
Intermediate Similarity 0.707 NPC305542
Intermediate Similarity 0.7067 NPC476429
Intermediate Similarity 0.7059 NPC203628
Intermediate Similarity 0.7044 NPC169387
Intermediate Similarity 0.7044 NPC477259
Intermediate Similarity 0.7044 NPC162694
Intermediate Similarity 0.7042 NPC90185
Intermediate Similarity 0.704 NPC470480
Intermediate Similarity 0.7035 NPC298320
Intermediate Similarity 0.7028 NPC80472
Intermediate Similarity 0.7028 NPC477161
Intermediate Similarity 0.702 NPC9475
Intermediate Similarity 0.702 NPC4669
Intermediate Similarity 0.7019 NPC17677
Intermediate Similarity 0.7019 NPC234933
Intermediate Similarity 0.701 NPC5630
Intermediate Similarity 0.701 NPC476569
Intermediate Similarity 0.7005 NPC477258
Intermediate Similarity 0.7004 NPC476220
Intermediate Similarity 0.7004 NPC160113
Intermediate Similarity 0.7 NPC318525
Intermediate Similarity 0.7 NPC10653
Remote Similarity 0.6995 NPC18306
Remote Similarity 0.6991 NPC159815
Remote Similarity 0.699 NPC94499
Remote Similarity 0.699 NPC471604
Remote Similarity 0.6984 NPC119669
Remote Similarity 0.6968 NPC469540
Remote Similarity 0.6968 NPC469539
Remote Similarity 0.6962 NPC303374
Remote Similarity 0.696 NPC172222
Remote Similarity 0.6959 NPC153631
Remote Similarity 0.695 NPC35680
Remote Similarity 0.6946 NPC262725
Remote Similarity 0.6938 NPC112937
Remote Similarity 0.6938 NPC100863
Remote Similarity 0.6935 NPC127082
Remote Similarity 0.693 NPC85661
Remote Similarity 0.6927 NPC166979
Remote Similarity 0.6927 NPC474059
Remote Similarity 0.6927 NPC298449
Remote Similarity 0.6923 NPC303214
Remote Similarity 0.6919 NPC232600
Remote Similarity 0.6919 NPC471489
Remote Similarity 0.691 NPC477393
Remote Similarity 0.6898 NPC474366
Remote Similarity 0.6887 NPC288759
Remote Similarity 0.6884 NPC46679
Remote Similarity 0.6883 NPC304837
Remote Similarity 0.6883 NPC476258
Remote Similarity 0.6883 NPC168922
Remote Similarity 0.6878 NPC288110
Remote Similarity 0.6875 NPC231924
Remote Similarity 0.6866 NPC218303
Remote Similarity 0.686 NPC63152
Remote Similarity 0.6857 NPC73020
Remote Similarity 0.6857 NPC46744
Remote Similarity 0.6857 NPC70290
Remote Similarity 0.6857 NPC124302
Remote Similarity 0.6857 NPC14622
Remote Similarity 0.6857 NPC215098
Remote Similarity 0.6852 NPC171882
Remote Similarity 0.6852 NPC121510
Remote Similarity 0.6851 NPC477396
Remote Similarity 0.6851 NPC1608
Remote Similarity 0.6845 NPC141440
Remote Similarity 0.6842 NPC170333
Remote Similarity 0.684 NPC151171
Remote Similarity 0.6839 NPC57512
Remote Similarity 0.6837 NPC222561
Remote Similarity 0.6837 NPC16249
Remote Similarity 0.6835 NPC91234
Remote Similarity 0.6826 NPC154922
Remote Similarity 0.6814 NPC473458
Remote Similarity 0.6809 NPC107123
Remote Similarity 0.6808 NPC286135
Remote Similarity 0.6808 NPC119818
Remote Similarity 0.6808 NPC202771
Remote Similarity 0.6808 NPC2173
Remote Similarity 0.6808 NPC328700
Remote Similarity 0.6802 NPC222046
Remote Similarity 0.6802 NPC35345
Remote Similarity 0.68 NPC115588
Remote Similarity 0.6796 NPC230098
Remote Similarity 0.6792 NPC226652
Remote Similarity 0.6792 NPC314100
Remote Similarity 0.6792 NPC120671
Remote Similarity 0.6792 NPC72788
Remote Similarity 0.6784 NPC246381
Remote Similarity 0.6783 NPC253675
Remote Similarity 0.6782 NPC287588
Remote Similarity 0.678 NPC475981
Remote Similarity 0.678 NPC474746
Remote Similarity 0.6774 NPC46990
Remote Similarity 0.6774 NPC908
Remote Similarity 0.6774 NPC138438
Remote Similarity 0.6773 NPC176113

Drug Structure

External Identifiers

TTD   DIB009942
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   4628
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  261.06
ALogP  -0.6892
MLogP  2.23
XLogP  1.945
HDA  4
HBD  1
Rotatable Bonds  4
TPSA  76.07
RO5 Violation  0