Drug Information

Drug ID:  NPD824
Drug Name:  Ethamivan
Molecular Formula:  C12H17NO3
Canonical SMILES:  CCN(C(=O)c1ccc(c(c1)OC)O)CC
Standard InCHI:  InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3
Standard InCHIKey:  BQJODPIMMWWMFC-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD824

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 0.9272 NPC135006
High Similarity 0.8836 NPC138438
High Similarity 0.8836 NPC908
High Similarity 0.8816 NPC470708
High Similarity 0.8808 NPC119669
High Similarity 0.8553 NPC469540
High Similarity 0.8553 NPC469539
Intermediate Similarity 0.8378 NPC231572
Intermediate Similarity 0.8242 NPC20395
Intermediate Similarity 0.8163 NPC266425
Intermediate Similarity 0.8137 NPC153631
Intermediate Similarity 0.8129 NPC153644
Intermediate Similarity 0.8069 NPC32163
Intermediate Similarity 0.8069 NPC117237
Intermediate Similarity 0.8069 NPC203719
Intermediate Similarity 0.8069 NPC16651
Intermediate Similarity 0.8 NPC131204
Intermediate Similarity 0.8 NPC301050
Intermediate Similarity 0.7962 NPC470088
Intermediate Similarity 0.7927 NPC35345
Intermediate Similarity 0.7905 NPC298268
Intermediate Similarity 0.7879 NPC206941
Intermediate Similarity 0.7853 NPC24228
Intermediate Similarity 0.7845 NPC163829
Intermediate Similarity 0.7823 NPC172403
Intermediate Similarity 0.7821 NPC469978
Intermediate Similarity 0.7802 NPC158551
Intermediate Similarity 0.78 NPC50763
Intermediate Similarity 0.78 NPC111888
Intermediate Similarity 0.7798 NPC303581
Intermediate Similarity 0.7798 NPC67978
Intermediate Similarity 0.7785 NPC255550
Intermediate Similarity 0.7785 NPC308885
Intermediate Similarity 0.7785 NPC66905
Intermediate Similarity 0.7784 NPC86469
Intermediate Similarity 0.7765 NPC222524
Intermediate Similarity 0.7755 NPC218323
Intermediate Similarity 0.7748 NPC283823
Intermediate Similarity 0.7748 NPC159418
Intermediate Similarity 0.7733 NPC93882
Intermediate Similarity 0.7733 NPC130595
Intermediate Similarity 0.7724 NPC114298
Intermediate Similarity 0.7722 NPC191376
Intermediate Similarity 0.7722 NPC179825
Intermediate Similarity 0.7722 NPC321505
Intermediate Similarity 0.7706 NPC308267
Intermediate Similarity 0.7682 NPC285078
Intermediate Similarity 0.7682 NPC313737
Intermediate Similarity 0.7682 NPC6854
Intermediate Similarity 0.7674 NPC99723
Intermediate Similarity 0.7673 NPC246587
Intermediate Similarity 0.7673 NPC24233
Intermediate Similarity 0.7673 NPC147390
Intermediate Similarity 0.7673 NPC476571
Intermediate Similarity 0.7673 NPC428
Intermediate Similarity 0.7673 NPC135538
Intermediate Similarity 0.7671 NPC242372
Intermediate Similarity 0.7671 NPC164778
Intermediate Similarity 0.7671 NPC4181
Intermediate Similarity 0.7671 NPC257976
Intermediate Similarity 0.7647 NPC139519
Intermediate Similarity 0.7632 NPC218530
Intermediate Similarity 0.7632 NPC167096
Intermediate Similarity 0.7625 NPC477565
Intermediate Similarity 0.7625 NPC103379
Intermediate Similarity 0.7619 NPC312404
Intermediate Similarity 0.7619 NPC273686
Intermediate Similarity 0.76 NPC160193
Intermediate Similarity 0.7597 NPC238412
Intermediate Similarity 0.7597 NPC470707
Intermediate Similarity 0.7597 NPC28641
Intermediate Similarity 0.7597 NPC194359
Intermediate Similarity 0.7597 NPC225745
Intermediate Similarity 0.7595 NPC185838
Intermediate Similarity 0.7586 NPC225245
Intermediate Similarity 0.7586 NPC158949
Intermediate Similarity 0.7586 NPC295317
Intermediate Similarity 0.7582 NPC144662
Intermediate Similarity 0.7582 NPC73883
Intermediate Similarity 0.7582 NPC196609
Intermediate Similarity 0.7582 NPC277042
Intermediate Similarity 0.7582 NPC180647
Intermediate Similarity 0.7582 NPC136330
Intermediate Similarity 0.7582 NPC237330
Intermediate Similarity 0.7582 NPC251454
Intermediate Similarity 0.7582 NPC255817
Intermediate Similarity 0.7582 NPC230698
Intermediate Similarity 0.7582 NPC205178
Intermediate Similarity 0.7569 NPC207239
Intermediate Similarity 0.7557 NPC162694
Intermediate Similarity 0.7551 NPC474691
Intermediate Similarity 0.755 NPC285776
Intermediate Similarity 0.7543 NPC116007
Intermediate Similarity 0.7532 NPC274613
Intermediate Similarity 0.7532 NPC208760
Intermediate Similarity 0.7532 NPC125852
Intermediate Similarity 0.7532 NPC294249
Intermediate Similarity 0.7532 NPC99078
Intermediate Similarity 0.7527 NPC100573
Intermediate Similarity 0.7527 NPC207873
Intermediate Similarity 0.7517 NPC179777
Intermediate Similarity 0.7516 NPC45783
Intermediate Similarity 0.7516 NPC159150
Intermediate Similarity 0.7516 NPC103947
Intermediate Similarity 0.7516 NPC193673
Intermediate Similarity 0.7516 NPC328419
Intermediate Similarity 0.7516 NPC94280
Intermediate Similarity 0.7514 NPC121400
Intermediate Similarity 0.75 NPC476151
Intermediate Similarity 0.75 NPC325625
Intermediate Similarity 0.75 NPC217574
Intermediate Similarity 0.7485 NPC133011
Intermediate Similarity 0.7485 NPC82285
Intermediate Similarity 0.7484 NPC220923
Intermediate Similarity 0.7484 NPC252107
Intermediate Similarity 0.7484 NPC471316
Intermediate Similarity 0.7483 NPC261759
Intermediate Similarity 0.7473 NPC267414
Intermediate Similarity 0.7471 NPC470324
Intermediate Similarity 0.7469 NPC88249
Intermediate Similarity 0.7469 NPC478189
Intermediate Similarity 0.7469 NPC97221
Intermediate Similarity 0.7469 NPC151895
Intermediate Similarity 0.7469 NPC192768
Intermediate Similarity 0.7469 NPC220858
Intermediate Similarity 0.7468 NPC96406
Intermediate Similarity 0.7467 NPC123722
Intermediate Similarity 0.7467 NPC123228
Intermediate Similarity 0.7467 NPC151167
Intermediate Similarity 0.7467 NPC276466
Intermediate Similarity 0.7467 NPC153990
Intermediate Similarity 0.7467 NPC5018
Intermediate Similarity 0.7458 NPC477259
Intermediate Similarity 0.7458 NPC169387
Intermediate Similarity 0.7452 NPC66518
Intermediate Similarity 0.745 NPC473626
Intermediate Similarity 0.7448 NPC299406
Intermediate Similarity 0.7436 NPC112068
Intermediate Similarity 0.7436 NPC110899
Intermediate Similarity 0.7436 NPC95679
Intermediate Similarity 0.7436 NPC25305
Intermediate Similarity 0.7436 NPC125417
Intermediate Similarity 0.7432 NPC140359
Intermediate Similarity 0.7432 NPC13020
Intermediate Similarity 0.7425 NPC158900
Intermediate Similarity 0.7423 NPC76213
Intermediate Similarity 0.7423 NPC277669
Intermediate Similarity 0.7421 NPC141817
Intermediate Similarity 0.7421 NPC176030
Intermediate Similarity 0.7421 NPC169214
Intermediate Similarity 0.7421 NPC229218
Intermediate Similarity 0.7421 NPC192597
Intermediate Similarity 0.7419 NPC137172
Intermediate Similarity 0.7419 NPC204592
Intermediate Similarity 0.7419 NPC145446
Intermediate Similarity 0.7418 NPC71124
Intermediate Similarity 0.7416 NPC208890
Intermediate Similarity 0.7415 NPC201777
Intermediate Similarity 0.7405 NPC326065
Intermediate Similarity 0.74 NPC303680
Intermediate Similarity 0.74 NPC90128
Intermediate Similarity 0.74 NPC276014
Intermediate Similarity 0.74 NPC84076
Intermediate Similarity 0.7394 NPC127674
Intermediate Similarity 0.7394 NPC276588
Intermediate Similarity 0.7394 NPC204828
Intermediate Similarity 0.7394 NPC39701
Intermediate Similarity 0.7394 NPC295691
Intermediate Similarity 0.7394 NPC193949
Intermediate Similarity 0.7394 NPC469817
Intermediate Similarity 0.7394 NPC189266
Intermediate Similarity 0.7394 NPC184026
Intermediate Similarity 0.7394 NPC5238
Intermediate Similarity 0.7394 NPC278799
Intermediate Similarity 0.7394 NPC54379
Intermediate Similarity 0.7394 NPC172765
Intermediate Similarity 0.7394 NPC169742
Intermediate Similarity 0.7394 NPC249797
Intermediate Similarity 0.7394 NPC110416
Intermediate Similarity 0.7394 NPC207757
Intermediate Similarity 0.7394 NPC2413
Intermediate Similarity 0.7389 NPC254957
Intermediate Similarity 0.7386 NPC318862
Intermediate Similarity 0.7386 NPC138083
Intermediate Similarity 0.7384 NPC254053
Intermediate Similarity 0.7378 NPC270811
Intermediate Similarity 0.7378 NPC471073
Intermediate Similarity 0.7375 NPC46880
Intermediate Similarity 0.7375 NPC469615
Intermediate Similarity 0.7375 NPC239608
Intermediate Similarity 0.7375 NPC46161
Intermediate Similarity 0.7372 NPC113236
Intermediate Similarity 0.7372 NPC95366
Intermediate Similarity 0.7372 NPC248505
Intermediate Similarity 0.7372 NPC214036
Intermediate Similarity 0.7368 NPC304622
Intermediate Similarity 0.7365 NPC286573
Intermediate Similarity 0.736 NPC124626
Intermediate Similarity 0.736 NPC471650
Intermediate Similarity 0.7358 NPC82056

Drug Structure

External Identifiers

TTD  
DrugBank   DB08989
ChEMBL   CHEMBL1229908
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D04080
PubChem CID  
ChEBI   92675
CAS Number  304-84-7

Drug Properties

Molecular Weight  223.12
ALogP  -0.4415
MLogP  2.34
XLogP  1.404
HDA  2
HBD  1
Rotatable Bonds  9
TPSA  49.77
RO5 Violation  0