Drug Information

Drug ID:  NPD1136
Drug Name:  Isoetharine
Molecular Formula:  C13H21NO3
Canonical SMILES:  CCC(C(c1ccc(c(c1)O)O)O)NC(C)C
Standard InCHI:  InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3
Standard InCHIKey:  HUYWAWARQUIQLE-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD1136

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 0.9597 NPC236347
High Similarity 0.9597 NPC323775
High Similarity 0.9032 NPC118522
High Similarity 0.9032 NPC169207
High Similarity 0.9032 NPC115627
High Similarity 0.8871 NPC85276
High Similarity 0.879 NPC137096
High Similarity 0.8692 NPC322366
High Similarity 0.8629 NPC213
High Similarity 0.8629 NPC10286
Intermediate Similarity 0.8493 NPC160931
Intermediate Similarity 0.8493 NPC37205
Intermediate Similarity 0.8433 NPC329595
Intermediate Similarity 0.8433 NPC326599
Intermediate Similarity 0.8387 NPC146422
Intermediate Similarity 0.837 NPC302171
Intermediate Similarity 0.837 NPC300020
Intermediate Similarity 0.837 NPC208757
Intermediate Similarity 0.837 NPC33338
Intermediate Similarity 0.8333 NPC318965
Intermediate Similarity 0.8145 NPC290566
Intermediate Similarity 0.8145 NPC145638
Intermediate Similarity 0.8143 NPC211468
Intermediate Similarity 0.8143 NPC219233
Intermediate Similarity 0.8143 NPC170170
Intermediate Similarity 0.8085 NPC323123
Intermediate Similarity 0.7971 NPC88667
Intermediate Similarity 0.7969 NPC142599
Intermediate Similarity 0.7941 NPC145888
Intermediate Similarity 0.7941 NPC16031
Intermediate Similarity 0.7941 NPC161593
Intermediate Similarity 0.791 NPC318777
Intermediate Similarity 0.791 NPC307020
Intermediate Similarity 0.791 NPC140359
Intermediate Similarity 0.791 NPC13020
Intermediate Similarity 0.7862 NPC294249
Intermediate Similarity 0.7836 NPC298486
Intermediate Similarity 0.7754 NPC271808
Intermediate Similarity 0.7742 NPC304761
Intermediate Similarity 0.7742 NPC150254
Intermediate Similarity 0.7742 NPC226778
Intermediate Similarity 0.7742 NPC147000
Intermediate Similarity 0.7742 NPC12278
Intermediate Similarity 0.7733 NPC277669
Intermediate Similarity 0.7733 NPC76213
Intermediate Similarity 0.7687 NPC284078
Intermediate Similarity 0.7676 NPC64205
Intermediate Similarity 0.7664 NPC320242
Intermediate Similarity 0.7661 NPC68055
Intermediate Similarity 0.7609 NPC321561
Intermediate Similarity 0.76 NPC207824
Intermediate Similarity 0.76 NPC60538
Intermediate Similarity 0.7581 NPC327226
Intermediate Similarity 0.7581 NPC110764
Intermediate Similarity 0.7571 NPC262641
Intermediate Similarity 0.7569 NPC41473
Intermediate Similarity 0.7569 NPC160607
Intermediate Similarity 0.7569 NPC312770
Intermediate Similarity 0.7569 NPC14600
Intermediate Similarity 0.7569 NPC204848
Intermediate Similarity 0.7537 NPC268572
Intermediate Similarity 0.7534 NPC204546
Intermediate Similarity 0.7534 NPC66518
Intermediate Similarity 0.7519 NPC283468
Intermediate Similarity 0.7516 NPC2295
Intermediate Similarity 0.7516 NPC477564
Intermediate Similarity 0.7469 NPC329969
Intermediate Similarity 0.7466 NPC168861
Intermediate Similarity 0.7465 NPC97870
Intermediate Similarity 0.7465 NPC247018
Intermediate Similarity 0.7465 NPC307123
Intermediate Similarity 0.7463 NPC122009
Intermediate Similarity 0.7448 NPC253429
Intermediate Similarity 0.7442 NPC55617
Intermediate Similarity 0.7442 NPC62258
Intermediate Similarity 0.7442 NPC71266
Intermediate Similarity 0.7429 NPC153990
Intermediate Similarity 0.7429 NPC291847
Intermediate Similarity 0.7429 NPC477839
Intermediate Similarity 0.7424 NPC120280
Intermediate Similarity 0.7419 NPC131587
Intermediate Similarity 0.7419 NPC125732
Intermediate Similarity 0.741 NPC136112
Intermediate Similarity 0.741 NPC141739
Intermediate Similarity 0.7407 NPC283760
Intermediate Similarity 0.7397 NPC299583
Intermediate Similarity 0.7389 NPC158900
Intermediate Similarity 0.7388 NPC120075
Intermediate Similarity 0.7385 NPC120982
Intermediate Similarity 0.7385 NPC226401
Intermediate Similarity 0.7385 NPC79793
Intermediate Similarity 0.7385 NPC147634
Intermediate Similarity 0.7385 NPC174096
Intermediate Similarity 0.7381 NPC196479
Intermediate Similarity 0.7372 NPC211992
Intermediate Similarity 0.736 NPC228400
Intermediate Similarity 0.736 NPC214200
Intermediate Similarity 0.736 NPC155847
Intermediate Similarity 0.736 NPC289381
Intermediate Similarity 0.7351 NPC179825
Intermediate Similarity 0.7351 NPC191376
Intermediate Similarity 0.7351 NPC321505
Intermediate Similarity 0.7348 NPC471485
Intermediate Similarity 0.7339 NPC108606
Intermediate Similarity 0.7339 NPC109955
Intermediate Similarity 0.7339 NPC164514
Intermediate Similarity 0.7339 NPC303611
Intermediate Similarity 0.7339 NPC290515
Intermediate Similarity 0.7339 NPC226096
Intermediate Similarity 0.7329 NPC214988
Intermediate Similarity 0.7328 NPC257430
Intermediate Similarity 0.7328 NPC179002
Intermediate Similarity 0.7328 NPC187583
Intermediate Similarity 0.7325 NPC59028
Intermediate Similarity 0.7325 NPC92191
Intermediate Similarity 0.731 NPC6913
Intermediate Similarity 0.7308 NPC147091
Intermediate Similarity 0.7303 NPC246587
Intermediate Similarity 0.7303 NPC147390
Intermediate Similarity 0.7303 NPC24233
Intermediate Similarity 0.7303 NPC135538
Intermediate Similarity 0.7303 NPC476571
Intermediate Similarity 0.7303 NPC428
Intermediate Similarity 0.7301 NPC192135
Intermediate Similarity 0.7301 NPC477020
Intermediate Similarity 0.7301 NPC66341
Intermediate Similarity 0.7284 NPC109925
Intermediate Similarity 0.7279 NPC181969
Intermediate Similarity 0.7279 NPC477803
Intermediate Similarity 0.7279 NPC320987
Intermediate Similarity 0.7278 NPC205167
Intermediate Similarity 0.7278 NPC249274
Intermediate Similarity 0.726 NPC301050
Intermediate Similarity 0.726 NPC131204
Intermediate Similarity 0.7246 NPC470804
Intermediate Similarity 0.7246 NPC476343
Intermediate Similarity 0.7237 NPC115144
Intermediate Similarity 0.7237 NPC277857
Intermediate Similarity 0.723 NPC251439
Intermediate Similarity 0.7226 NPC177475
Intermediate Similarity 0.7226 NPC133011
Intermediate Similarity 0.7226 NPC35071
Intermediate Similarity 0.7226 NPC148615
Intermediate Similarity 0.7226 NPC82285
Intermediate Similarity 0.7222 NPC149379
Intermediate Similarity 0.7222 NPC130595
Intermediate Similarity 0.7222 NPC93882
Intermediate Similarity 0.7222 NPC214869
Intermediate Similarity 0.7219 NPC185838
Intermediate Similarity 0.7218 NPC264558
Intermediate Similarity 0.7214 NPC105513
Intermediate Similarity 0.7211 NPC193528
Intermediate Similarity 0.7211 NPC231163
Intermediate Similarity 0.7211 NPC318591
Intermediate Similarity 0.7209 NPC477814
Intermediate Similarity 0.7208 NPC476742
Intermediate Similarity 0.7206 NPC255675
Intermediate Similarity 0.7205 NPC35627
Intermediate Similarity 0.7205 NPC81247
Intermediate Similarity 0.7205 NPC476573
Intermediate Similarity 0.72 NPC474073
Intermediate Similarity 0.7197 NPC21890
Intermediate Similarity 0.7188 NPC120719
Intermediate Similarity 0.7188 NPC293871
Intermediate Similarity 0.7188 NPC124433
Intermediate Similarity 0.7185 NPC281686
Intermediate Similarity 0.7185 NPC106551
Intermediate Similarity 0.7185 NPC188867
Intermediate Similarity 0.7185 NPC221049
Intermediate Similarity 0.7183 NPC251571
Intermediate Similarity 0.7178 NPC69712
Intermediate Similarity 0.7178 NPC477562
Intermediate Similarity 0.7178 NPC26240
Intermediate Similarity 0.7177 NPC107522
Intermediate Similarity 0.7177 NPC313650
Intermediate Similarity 0.7176 NPC473524
Intermediate Similarity 0.7172 NPC267237
Intermediate Similarity 0.7172 NPC313737
Intermediate Similarity 0.7172 NPC160692
Intermediate Similarity 0.7172 NPC6854
Intermediate Similarity 0.7172 NPC285078
Intermediate Similarity 0.7164 NPC118202
Intermediate Similarity 0.7161 NPC476741
Intermediate Similarity 0.716 NPC252960
Intermediate Similarity 0.7153 NPC114102
Intermediate Similarity 0.7153 NPC135961
Intermediate Similarity 0.7143 NPC284183
Intermediate Similarity 0.7143 NPC103379
Intermediate Similarity 0.7143 NPC4138
Intermediate Similarity 0.7143 NPC121275
Intermediate Similarity 0.7143 NPC477565
Intermediate Similarity 0.7133 NPC155838
Intermediate Similarity 0.7132 NPC164386
Intermediate Similarity 0.7124 NPC476743
Intermediate Similarity 0.7123 NPC218530
Intermediate Similarity 0.7122 NPC474862
Intermediate Similarity 0.7122 NPC266045
Intermediate Similarity 0.7111 NPC317254
Intermediate Similarity 0.7109 NPC178902
Intermediate Similarity 0.7101 NPC252817

Drug Structure

External Identifiers

TTD   DAP000935
DrugBank   DB00221
ChEMBL   CHEMBL1201213
IUPHAR/BPS   7205
PharmaGKB   PA450103
KEGG Drug   D04625
PubChem CID   3762
ChEBI   6005
CAS Number  79490-84-9

Drug Properties

Molecular Weight  239.15
ALogP  -2.0866
MLogP  2.45
XLogP  1.631
HDA  2
HBD  4
Rotatable Bonds  11
TPSA  72.72
RO5 Violation  0