Drug Information

Drug ID:  NPD3052
Drug Name:  (R/S) Isoxsuprine Hydrochloride
Molecular Formula:  C18H23NO3.ClH
Canonical SMILES:  CC(NC(C(c1ccc(cc1)O)O)C)COc1ccccc1.Cl
Standard InCHI:  InChI=1S/C18H23NO3.ClH/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15;/h3-11,13-14,18-21H,12H2,1-2H3;1H
Standard InCHIKey:  QVPSGVSNYPRFAS-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3052

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 0.8702 NPC320242
Intermediate Similarity 0.8456 NPC97870
Intermediate Similarity 0.8456 NPC307123
Intermediate Similarity 0.8456 NPC247018
Intermediate Similarity 0.8425 NPC10286
Intermediate Similarity 0.8425 NPC213
Intermediate Similarity 0.8421 NPC141739
Intermediate Similarity 0.8421 NPC136112
Intermediate Similarity 0.8409 NPC328267
Intermediate Similarity 0.8346 NPC62101
Intermediate Similarity 0.8346 NPC95733
Intermediate Similarity 0.8286 NPC318591
Intermediate Similarity 0.8286 NPC231163
Intermediate Similarity 0.8284 NPC29477
Intermediate Similarity 0.8271 NPC307020
Intermediate Similarity 0.8271 NPC211218
Intermediate Similarity 0.8268 NPC26524
Intermediate Similarity 0.8239 NPC204546
Intermediate Similarity 0.8169 NPC83289
Intermediate Similarity 0.8169 NPC189724
Intermediate Similarity 0.8169 NPC212850
Intermediate Similarity 0.8106 NPC263835
Intermediate Similarity 0.8082 NPC245974
Intermediate Similarity 0.8045 NPC318357
Intermediate Similarity 0.7953 NPC290566
Intermediate Similarity 0.7953 NPC145638
Intermediate Similarity 0.7945 NPC247298
Intermediate Similarity 0.7895 NPC43275
Intermediate Similarity 0.7874 NPC97811
Intermediate Similarity 0.7857 NPC326599
Intermediate Similarity 0.7857 NPC329595
Intermediate Similarity 0.7836 NPC321133
Intermediate Similarity 0.7829 NPC233926
Intermediate Similarity 0.7826 NPC218323
Intermediate Similarity 0.7801 NPC471953
Intermediate Similarity 0.7778 NPC41473
Intermediate Similarity 0.7778 NPC160607
Intermediate Similarity 0.7778 NPC204848
Intermediate Similarity 0.7778 NPC14600
Intermediate Similarity 0.7778 NPC312770
Intermediate Similarity 0.7763 NPC206372
Intermediate Similarity 0.7763 NPC203424
Intermediate Similarity 0.7762 NPC237227
Intermediate Similarity 0.7748 NPC47672
Intermediate Similarity 0.7744 NPC137096
Intermediate Similarity 0.7737 NPC255253
Intermediate Similarity 0.7727 NPC160931
Intermediate Similarity 0.7727 NPC37205
Intermediate Similarity 0.7724 NPC299583
Intermediate Similarity 0.7698 NPC236347
Intermediate Similarity 0.7698 NPC323775
Intermediate Similarity 0.7698 NPC322366
Intermediate Similarity 0.7682 NPC60538
Intermediate Similarity 0.7682 NPC207824
Intermediate Similarity 0.7676 NPC274732
Intermediate Similarity 0.7674 NPC24777
Intermediate Similarity 0.7667 NPC115144
Intermediate Similarity 0.7667 NPC277857
Intermediate Similarity 0.7655 NPC193528
Intermediate Similarity 0.7651 NPC17760
Intermediate Similarity 0.7638 NPC470393
Intermediate Similarity 0.7638 NPC42383
Intermediate Similarity 0.7635 NPC63628
Intermediate Similarity 0.7635 NPC178466
Intermediate Similarity 0.763 NPC256369
Intermediate Similarity 0.7603 NPC328137
Intermediate Similarity 0.7603 NPC318028
Intermediate Similarity 0.7603 NPC317741
Intermediate Similarity 0.7603 NPC318984
Intermediate Similarity 0.7603 NPC282087
Intermediate Similarity 0.7603 NPC241086
Intermediate Similarity 0.7603 NPC259800
Intermediate Similarity 0.7582 NPC277669
Intermediate Similarity 0.7582 NPC76213
Intermediate Similarity 0.758 NPC158900
Intermediate Similarity 0.7578 NPC113457
Intermediate Similarity 0.7559 NPC38079
Intermediate Similarity 0.7559 NPC150254
Intermediate Similarity 0.7559 NPC304761
Intermediate Similarity 0.7559 NPC226778
Intermediate Similarity 0.7559 NPC147000
Intermediate Similarity 0.7559 NPC108875
Intermediate Similarity 0.7554 NPC48990
Intermediate Similarity 0.7554 NPC114901
Intermediate Similarity 0.7554 NPC293701
Intermediate Similarity 0.7552 NPC470392
Intermediate Similarity 0.7551 NPC168861
Intermediate Similarity 0.7538 NPC474272
Intermediate Similarity 0.7536 NPC36016
Intermediate Similarity 0.7536 NPC298486
Intermediate Similarity 0.7536 NPC100099
Intermediate Similarity 0.7536 NPC150026
Intermediate Similarity 0.7534 NPC474673
Intermediate Similarity 0.7533 NPC313414
Intermediate Similarity 0.75 NPC471032
Intermediate Similarity 0.75 NPC470935
Intermediate Similarity 0.75 NPC81641
Intermediate Similarity 0.75 NPC8302
Intermediate Similarity 0.75 NPC195392
Intermediate Similarity 0.75 NPC194519
Intermediate Similarity 0.7484 NPC124433
Intermediate Similarity 0.7484 NPC293871
Intermediate Similarity 0.7484 NPC156311
Intermediate Similarity 0.7484 NPC477564
Intermediate Similarity 0.7484 NPC2295
Intermediate Similarity 0.7483 NPC326860
Intermediate Similarity 0.7483 NPC197239
Intermediate Similarity 0.7482 NPC140359
Intermediate Similarity 0.7482 NPC76465
Intermediate Similarity 0.7482 NPC38761
Intermediate Similarity 0.7482 NPC13020
Intermediate Similarity 0.748 NPC192596
Intermediate Similarity 0.7448 NPC470441
Intermediate Similarity 0.7447 NPC191037
Intermediate Similarity 0.7447 NPC178284
Intermediate Similarity 0.7447 NPC58607
Intermediate Similarity 0.7447 NPC276212
Intermediate Similarity 0.7445 NPC41801
Intermediate Similarity 0.7442 NPC135464
Intermediate Similarity 0.7442 NPC92623
Intermediate Similarity 0.7431 NPC208757
Intermediate Similarity 0.7429 NPC134195
Intermediate Similarity 0.7429 NPC86502
Intermediate Similarity 0.7429 NPC106914
Intermediate Similarity 0.7429 NPC246648
Intermediate Similarity 0.7429 NPC197351
Intermediate Similarity 0.7429 NPC94276
Intermediate Similarity 0.7429 NPC109822
Intermediate Similarity 0.7424 NPC21890
Intermediate Similarity 0.7415 NPC214988
Intermediate Similarity 0.741 NPC71090
Intermediate Similarity 0.7405 NPC265211
Intermediate Similarity 0.7405 NPC306045
Intermediate Similarity 0.7405 NPC22014
Intermediate Similarity 0.7403 NPC469711
Intermediate Similarity 0.7402 NPC327226
Intermediate Similarity 0.7402 NPC51633
Intermediate Similarity 0.74 NPC78530
Intermediate Similarity 0.7394 NPC319625
Intermediate Similarity 0.7394 NPC111247
Intermediate Similarity 0.7394 NPC183181
Intermediate Similarity 0.7394 NPC41706
Intermediate Similarity 0.7394 NPC292056
Intermediate Similarity 0.7394 NPC118787
Intermediate Similarity 0.7394 NPC163332
Intermediate Similarity 0.7394 NPC147821
Intermediate Similarity 0.7394 NPC251571
Intermediate Similarity 0.7388 NPC235250
Intermediate Similarity 0.7386 NPC76412
Intermediate Similarity 0.7385 NPC251306
Intermediate Similarity 0.7385 NPC186469
Intermediate Similarity 0.7376 NPC102540
Intermediate Similarity 0.7376 NPC103420
Intermediate Similarity 0.7376 NPC17809
Intermediate Similarity 0.7376 NPC285040
Intermediate Similarity 0.7376 NPC188022
Intermediate Similarity 0.7372 NPC295259
Intermediate Similarity 0.7372 NPC283760
Intermediate Similarity 0.7372 NPC56635
Intermediate Similarity 0.7372 NPC163036
Intermediate Similarity 0.7368 NPC153795
Intermediate Similarity 0.7368 NPC42911
Intermediate Similarity 0.7368 NPC290353
Intermediate Similarity 0.7364 NPC233396
Intermediate Similarity 0.7364 NPC154899
Intermediate Similarity 0.7361 NPC114102
Intermediate Similarity 0.7357 NPC217277
Intermediate Similarity 0.7351 NPC294249
Intermediate Similarity 0.7344 NPC305205
Intermediate Similarity 0.7343 NPC274717
Intermediate Similarity 0.7343 NPC155838
Intermediate Similarity 0.7342 NPC79328
Intermediate Similarity 0.7338 NPC290451
Intermediate Similarity 0.7338 NPC54972
Intermediate Similarity 0.7338 NPC127389
Intermediate Similarity 0.7333 NPC185541
Intermediate Similarity 0.7333 NPC303370
Intermediate Similarity 0.7333 NPC464
Intermediate Similarity 0.7329 NPC209377
Intermediate Similarity 0.7328 NPC75440
Intermediate Similarity 0.7328 NPC201959
Intermediate Similarity 0.7324 NPC301713
Intermediate Similarity 0.7319 NPC258979
Intermediate Similarity 0.7319 NPC115627
Intermediate Similarity 0.7319 NPC169207
Intermediate Similarity 0.7319 NPC93398
Intermediate Similarity 0.7319 NPC8283
Intermediate Similarity 0.7319 NPC118522
Intermediate Similarity 0.7313 NPC176730
Intermediate Similarity 0.7313 NPC123175
Intermediate Similarity 0.7312 NPC254700
Intermediate Similarity 0.731 NPC214869
Intermediate Similarity 0.731 NPC118419
Intermediate Similarity 0.7303 NPC185838
Intermediate Similarity 0.7299 NPC74821
Intermediate Similarity 0.7293 NPC266932
Intermediate Similarity 0.7293 NPC166837
Intermediate Similarity 0.7292 NPC195749
Intermediate Similarity 0.7292 NPC52029
Intermediate Similarity 0.7292 NPC5851

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  301.17
ALogP  -1.5321
MLogP  3
XLogP  3.737
HDA  2
HBD  3
Rotatable Bonds  11
TPSA  61.72
RO5 Violation  0