Drug Information

Drug ID:  NPD1066
Drug Name:  BM-13677
Molecular Formula:  C13H17NO3
Canonical SMILES:  CC/C(=N/OCCCc1ccccc1)/C(=O)O
Standard InCHI:  InChI=1S/C13H17NO3/c1-2-12(13(15)16)14-17-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,15,16)/b14-12-
Standard InCHIKey:  TVHDNHNLJMQXMI-OWBHPGMISA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1066

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 0.9222 NPC323164
Intermediate Similarity 0.8172 NPC325441
Intermediate Similarity 0.8 NPC258627
Intermediate Similarity 0.7912 NPC323103
Intermediate Similarity 0.79 NPC12730
Intermediate Similarity 0.7889 NPC127343
Intermediate Similarity 0.7826 NPC270507
Intermediate Similarity 0.7826 NPC44830
Intermediate Similarity 0.7788 NPC327481
Intermediate Similarity 0.7717 NPC103387
Intermediate Similarity 0.7692 NPC192623
Intermediate Similarity 0.7692 NPC121800
Intermediate Similarity 0.7634 NPC285773
Intermediate Similarity 0.7615 NPC309808
Intermediate Similarity 0.7582 NPC170484
Intermediate Similarity 0.7568 NPC2265
Intermediate Similarity 0.75 NPC322387
Intermediate Similarity 0.75 NPC471638
Intermediate Similarity 0.75 NPC309279
Intermediate Similarity 0.75 NPC164859
Intermediate Similarity 0.75 NPC58674
Intermediate Similarity 0.7474 NPC95965
Intermediate Similarity 0.7474 NPC294134
Intermediate Similarity 0.7449 NPC86670
Intermediate Similarity 0.7449 NPC70940
Intermediate Similarity 0.7449 NPC274455
Intermediate Similarity 0.7447 NPC288903
Intermediate Similarity 0.7434 NPC314992
Intermediate Similarity 0.7434 NPC237420
Intermediate Similarity 0.7423 NPC329064
Intermediate Similarity 0.7386 NPC155429
Intermediate Similarity 0.7386 NPC208302
Intermediate Similarity 0.7374 NPC245259
Intermediate Similarity 0.7374 NPC317645
Intermediate Similarity 0.7364 NPC474584
Intermediate Similarity 0.7353 NPC10781
Intermediate Similarity 0.7353 NPC324569
Intermediate Similarity 0.7353 NPC293628
Intermediate Similarity 0.7353 NPC122493
Intermediate Similarity 0.735 NPC473938
Intermediate Similarity 0.7347 NPC470877
Intermediate Similarity 0.7345 NPC169328
Intermediate Similarity 0.7339 NPC319579
Intermediate Similarity 0.7333 NPC471317
Intermediate Similarity 0.7327 NPC303045
Intermediate Similarity 0.7327 NPC161972
Intermediate Similarity 0.7321 NPC197470
Intermediate Similarity 0.7321 NPC235421
Intermediate Similarity 0.7292 NPC475710
Intermediate Similarity 0.7281 NPC310467
Intermediate Similarity 0.7273 NPC78041
Intermediate Similarity 0.7273 NPC141139
Intermediate Similarity 0.7273 NPC121872
Intermediate Similarity 0.7273 NPC471307
Intermediate Similarity 0.7273 NPC329011
Intermediate Similarity 0.7273 NPC74936
Intermediate Similarity 0.7273 NPC209764
Intermediate Similarity 0.7273 NPC159178
Intermediate Similarity 0.7273 NPC172128
Intermediate Similarity 0.7255 NPC25565
Intermediate Similarity 0.7255 NPC3371
Intermediate Similarity 0.7238 NPC318154
Intermediate Similarity 0.7222 NPC108218
Intermediate Similarity 0.7207 NPC273814
Intermediate Similarity 0.72 NPC86987
Intermediate Similarity 0.72 NPC226438
Intermediate Similarity 0.7184 NPC475439
Intermediate Similarity 0.7184 NPC473501
Intermediate Similarity 0.7182 NPC323007
Intermediate Similarity 0.7172 NPC220893
Intermediate Similarity 0.7172 NPC9822
Intermediate Similarity 0.717 NPC202613
Intermediate Similarity 0.7156 NPC114741
Intermediate Similarity 0.7156 NPC182549
Intermediate Similarity 0.7155 NPC478015
Intermediate Similarity 0.7155 NPC476183
Intermediate Similarity 0.7155 NPC478014
Intermediate Similarity 0.7155 NPC478016
Intermediate Similarity 0.7143 NPC89377
Intermediate Similarity 0.7119 NPC35996
Intermediate Similarity 0.7115 NPC322598
Intermediate Similarity 0.7103 NPC194390
Intermediate Similarity 0.7103 NPC113326
Intermediate Similarity 0.7103 NPC224610
Intermediate Similarity 0.7103 NPC88267
Intermediate Similarity 0.71 NPC316108
Intermediate Similarity 0.7097 NPC224544
Intermediate Similarity 0.7094 NPC476184
Intermediate Similarity 0.7094 NPC476281
Intermediate Similarity 0.7059 NPC471309
Intermediate Similarity 0.7037 NPC67043
Intermediate Similarity 0.703 NPC187725
Intermediate Similarity 0.703 NPC141607
Intermediate Similarity 0.7019 NPC311242
Intermediate Similarity 0.7019 NPC477767
Intermediate Similarity 0.7018 NPC188010
Intermediate Similarity 0.701 NPC267704
Intermediate Similarity 0.7009 NPC80150
Intermediate Similarity 0.7009 NPC45777
Intermediate Similarity 0.7009 NPC477061
Intermediate Similarity 0.7009 NPC190663
Remote Similarity 0.6981 NPC469481
Remote Similarity 0.6979 NPC121478
Remote Similarity 0.6979 NPC73637
Remote Similarity 0.6975 NPC476278
Remote Similarity 0.6972 NPC274089
Remote Similarity 0.6972 NPC191215
Remote Similarity 0.697 NPC198747
Remote Similarity 0.6961 NPC265521
Remote Similarity 0.6957 NPC189371
Remote Similarity 0.6952 NPC160548
Remote Similarity 0.6952 NPC210529
Remote Similarity 0.6952 NPC271475
Remote Similarity 0.6952 NPC175852
Remote Similarity 0.6947 NPC164449
Remote Similarity 0.6947 NPC184030
Remote Similarity 0.6944 NPC19136
Remote Similarity 0.6939 NPC58616
Remote Similarity 0.6935 NPC275538
Remote Similarity 0.6931 NPC84288
Remote Similarity 0.6917 NPC476260
Remote Similarity 0.6917 NPC476241
Remote Similarity 0.6907 NPC477770
Remote Similarity 0.69 NPC477693
Remote Similarity 0.69 NPC304760
Remote Similarity 0.69 NPC477704
Remote Similarity 0.69 NPC12429
Remote Similarity 0.6891 NPC474862
Remote Similarity 0.6891 NPC160493
Remote Similarity 0.6882 NPC175393
Remote Similarity 0.6863 NPC110704
Remote Similarity 0.686 NPC47667
Remote Similarity 0.686 NPC4974
Remote Similarity 0.686 NPC476125
Remote Similarity 0.686 NPC476179
Remote Similarity 0.6852 NPC160382
Remote Similarity 0.6842 NPC276949
Remote Similarity 0.6842 NPC35850
Remote Similarity 0.6837 NPC44546
Remote Similarity 0.6837 NPC304538
Remote Similarity 0.6832 NPC231591
Remote Similarity 0.6832 NPC173443
Remote Similarity 0.6827 NPC172925
Remote Similarity 0.6827 NPC206764
Remote Similarity 0.6822 NPC136810
Remote Similarity 0.6822 NPC264728
Remote Similarity 0.6822 NPC225079
Remote Similarity 0.6822 NPC94487
Remote Similarity 0.6822 NPC128248
Remote Similarity 0.6822 NPC133809
Remote Similarity 0.6818 NPC142326
Remote Similarity 0.6818 NPC94751
Remote Similarity 0.6804 NPC103326
Remote Similarity 0.6804 NPC329319
Remote Similarity 0.6804 NPC87299
Remote Similarity 0.6804 NPC99394
Remote Similarity 0.6804 NPC283012
Remote Similarity 0.6804 NPC475199
Remote Similarity 0.6804 NPC14326
Remote Similarity 0.68 NPC96625
Remote Similarity 0.6792 NPC120393
Remote Similarity 0.6792 NPC229242
Remote Similarity 0.6783 NPC33742
Remote Similarity 0.6774 NPC206800
Remote Similarity 0.6774 NPC32203
Remote Similarity 0.6768 NPC99482
Remote Similarity 0.6768 NPC3210
Remote Similarity 0.6765 NPC213156
Remote Similarity 0.6765 NPC240108
Remote Similarity 0.6765 NPC185501
Remote Similarity 0.6762 NPC469893
Remote Similarity 0.6762 NPC261947
Remote Similarity 0.6759 NPC474820
Remote Similarity 0.6759 NPC475978
Remote Similarity 0.6757 NPC21929
Remote Similarity 0.6739 NPC271437
Remote Similarity 0.6737 NPC137847
Remote Similarity 0.6737 NPC76455
Remote Similarity 0.6737 NPC50192
Remote Similarity 0.6735 NPC172984
Remote Similarity 0.6735 NPC146703
Remote Similarity 0.6731 NPC23453
Remote Similarity 0.6729 NPC217621
Remote Similarity 0.6727 NPC321670
Remote Similarity 0.6727 NPC211551
Remote Similarity 0.6701 NPC117180
Remote Similarity 0.6701 NPC303245
Remote Similarity 0.6698 NPC289201
Remote Similarity 0.6698 NPC226041
Remote Similarity 0.6698 NPC469890
Remote Similarity 0.6698 NPC33168
Remote Similarity 0.6698 NPC469892
Remote Similarity 0.6698 NPC469891
Remote Similarity 0.6698 NPC253423
Remote Similarity 0.6696 NPC31274
Remote Similarity 0.6667 NPC477251
Remote Similarity 0.6667 NPC208075
Remote Similarity 0.6667 NPC167577
Remote Similarity 0.6667 NPC1793
Remote Similarity 0.6667 NPC78517

Drug Structure

External Identifiers

TTD   DIB008705
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  235.12
ALogP  -0.6274
MLogP  2.45
XLogP  4.922
HDA  2
HBD  1
Rotatable Bonds  9
TPSA  58.89
RO5 Violation  0