Drug Information

Drug ID:  NPD4582
Drug Name:  Methylnaltrexone
Molecular Formula:  C21H25NO4
Canonical SMILES:  O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[N@@+](CC3)(C)CC2CC2)ccc1O)O
Standard InCHI:  InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22-/m1/s1
Standard InCHIKey:  JVLBPIPGETUEET-WIXLDOGYSA-O
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD4582

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 0.9725 NPC64576
High Similarity 0.9725 NPC201055
High Similarity 0.9725 NPC151470
High Similarity 0.9725 NPC254045
High Similarity 0.9613 NPC66909
High Similarity 0.9006 NPC115906
High Similarity 0.8757 NPC214629
High Similarity 0.8595 NPC298339
High Similarity 0.8595 NPC305847
High Similarity 0.8571 NPC196231
High Similarity 0.8548 NPC302449
Intermediate Similarity 0.8462 NPC67346
Intermediate Similarity 0.8462 NPC97086
Intermediate Similarity 0.8367 NPC140577
Intermediate Similarity 0.8367 NPC43069
Intermediate Similarity 0.8367 NPC232533
Intermediate Similarity 0.8274 NPC243483
Intermediate Similarity 0.8256 NPC293624
Intermediate Similarity 0.8251 NPC124657
Intermediate Similarity 0.8182 NPC244191
Intermediate Similarity 0.8154 NPC174783
Intermediate Similarity 0.8132 NPC475780
Intermediate Similarity 0.8109 NPC157958
Intermediate Similarity 0.8085 NPC329969
Intermediate Similarity 0.806 NPC126211
Intermediate Similarity 0.804 NPC311781
Intermediate Similarity 0.802 NPC279665
Intermediate Similarity 0.799 NPC474427
Intermediate Similarity 0.7938 NPC162694
Intermediate Similarity 0.7929 NPC474432
Intermediate Similarity 0.7929 NPC475713
Intermediate Similarity 0.7903 NPC255607
Intermediate Similarity 0.7903 NPC3375
Intermediate Similarity 0.7869 NPC323443
Intermediate Similarity 0.7869 NPC180756
Intermediate Similarity 0.7865 NPC99179
Intermediate Similarity 0.7819 NPC474931
Intermediate Similarity 0.7819 NPC306555
Intermediate Similarity 0.7819 NPC12053
Intermediate Similarity 0.7819 NPC145832
Intermediate Similarity 0.7819 NPC81218
Intermediate Similarity 0.7819 NPC158376
Intermediate Similarity 0.7819 NPC117188
Intermediate Similarity 0.7819 NPC205421
Intermediate Similarity 0.7784 NPC248642
Intermediate Similarity 0.7778 NPC94499
Intermediate Similarity 0.7744 NPC156576
Intermediate Similarity 0.7742 NPC226428
Intermediate Similarity 0.7734 NPC286135
Intermediate Similarity 0.772 NPC320223
Intermediate Similarity 0.772 NPC114364
Intermediate Similarity 0.7713 NPC196447
Intermediate Similarity 0.7713 NPC96603
Intermediate Similarity 0.7713 NPC136508
Intermediate Similarity 0.7713 NPC78222
Intermediate Similarity 0.7713 NPC212794
Intermediate Similarity 0.7713 NPC13504
Intermediate Similarity 0.7713 NPC477563
Intermediate Similarity 0.7713 NPC306843
Intermediate Similarity 0.7713 NPC253043
Intermediate Similarity 0.7711 NPC83019
Intermediate Similarity 0.7707 NPC476500
Intermediate Similarity 0.7696 NPC239775
Intermediate Similarity 0.768 NPC126284
Intermediate Similarity 0.7665 NPC214116
Intermediate Similarity 0.7662 NPC204580
Intermediate Similarity 0.766 NPC1229
Intermediate Similarity 0.766 NPC324144
Intermediate Similarity 0.7647 NPC475747
Intermediate Similarity 0.7644 NPC168753
Intermediate Similarity 0.7644 NPC118274
Intermediate Similarity 0.7621 NPC80472
Intermediate Similarity 0.7617 NPC128560
Intermediate Similarity 0.7617 NPC199465
Intermediate Similarity 0.7617 NPC229166
Intermediate Similarity 0.7612 NPC33256
Intermediate Similarity 0.7589 NPC477395
Intermediate Similarity 0.7585 NPC11708
Intermediate Similarity 0.7577 NPC35680
Intermediate Similarity 0.7565 NPC477020
Intermediate Similarity 0.7565 NPC66341
Intermediate Similarity 0.7565 NPC192135
Intermediate Similarity 0.7553 NPC166014
Intermediate Similarity 0.7553 NPC27410
Intermediate Similarity 0.7513 NPC116284
Intermediate Similarity 0.7512 NPC478093
Intermediate Similarity 0.75 NPC149285
Intermediate Similarity 0.75 NPC83198
Intermediate Similarity 0.75 NPC267414
Intermediate Similarity 0.75 NPC204908
Intermediate Similarity 0.75 NPC82763
Intermediate Similarity 0.75 NPC220961
Intermediate Similarity 0.75 NPC474507
Intermediate Similarity 0.7477 NPC82056
Intermediate Similarity 0.7475 NPC30182
Intermediate Similarity 0.7475 NPC135772
Intermediate Similarity 0.7475 NPC478092
Intermediate Similarity 0.7475 NPC478091
Intermediate Similarity 0.7475 NPC473589
Intermediate Similarity 0.7474 NPC152680
Intermediate Similarity 0.7474 NPC190783
Intermediate Similarity 0.7474 NPC232386
Intermediate Similarity 0.7461 NPC69712
Intermediate Similarity 0.7461 NPC26240
Intermediate Similarity 0.7461 NPC477562
Intermediate Similarity 0.746 NPC205167
Intermediate Similarity 0.746 NPC249274
Intermediate Similarity 0.7451 NPC17677
Intermediate Similarity 0.745 NPC237579
Intermediate Similarity 0.745 NPC141440
Intermediate Similarity 0.7449 NPC118633
Intermediate Similarity 0.7449 NPC148693
Intermediate Similarity 0.7449 NPC294790
Intermediate Similarity 0.7448 NPC150879
Intermediate Similarity 0.7448 NPC210140
Intermediate Similarity 0.7447 NPC476572
Intermediate Similarity 0.7443 NPC470480
Intermediate Similarity 0.7438 NPC470646
Intermediate Similarity 0.7429 NPC476496
Intermediate Similarity 0.7427 NPC471489
Intermediate Similarity 0.7426 NPC117717
Intermediate Similarity 0.7416 NPC326895
Intermediate Similarity 0.7411 NPC32154
Intermediate Similarity 0.74 NPC230098
Intermediate Similarity 0.7398 NPC148709
Intermediate Similarity 0.7398 NPC476577
Intermediate Similarity 0.7398 NPC173416
Intermediate Similarity 0.7396 NPC13916
Intermediate Similarity 0.7396 NPC264850
Intermediate Similarity 0.7385 NPC2314
Intermediate Similarity 0.7383 NPC38964
Intermediate Similarity 0.7381 NPC476495
Intermediate Similarity 0.7381 NPC106840
Intermediate Similarity 0.7381 NPC94687
Intermediate Similarity 0.7376 NPC475754
Intermediate Similarity 0.7374 NPC476574
Intermediate Similarity 0.7374 NPC312918
Intermediate Similarity 0.7374 NPC477561
Intermediate Similarity 0.7374 NPC155442
Intermediate Similarity 0.7374 NPC286119
Intermediate Similarity 0.7371 NPC263212
Intermediate Similarity 0.7368 NPC18402
Intermediate Similarity 0.7366 NPC85747
Intermediate Similarity 0.7366 NPC215098
Intermediate Similarity 0.7366 NPC46744
Intermediate Similarity 0.7366 NPC8337
Intermediate Similarity 0.7366 NPC73020
Intermediate Similarity 0.7366 NPC14622
Intermediate Similarity 0.7366 NPC70290
Intermediate Similarity 0.7366 NPC124302
Intermediate Similarity 0.7364 NPC473458
Intermediate Similarity 0.7364 NPC471513
Intermediate Similarity 0.7363 NPC275680
Intermediate Similarity 0.7363 NPC476576
Intermediate Similarity 0.7363 NPC22115
Intermediate Similarity 0.7363 NPC186546
Intermediate Similarity 0.736 NPC329816
Intermediate Similarity 0.7358 NPC298979
Intermediate Similarity 0.7358 NPC272750
Intermediate Similarity 0.7358 NPC134047
Intermediate Similarity 0.7358 NPC223006
Intermediate Similarity 0.7358 NPC247389
Intermediate Similarity 0.7358 NPC173729
Intermediate Similarity 0.7354 NPC129603
Intermediate Similarity 0.7346 NPC46990
Intermediate Similarity 0.7344 NPC35345
Intermediate Similarity 0.7344 NPC24465
Intermediate Similarity 0.7344 NPC134858
Intermediate Similarity 0.7343 NPC316164
Intermediate Similarity 0.734 NPC325871
Intermediate Similarity 0.734 NPC99659
Intermediate Similarity 0.7337 NPC42663
Intermediate Similarity 0.7337 NPC222661
Intermediate Similarity 0.7337 NPC290005
Intermediate Similarity 0.7337 NPC258657
Intermediate Similarity 0.7337 NPC15414
Intermediate Similarity 0.7337 NPC251735
Intermediate Similarity 0.7337 NPC182052
Intermediate Similarity 0.7337 NPC239824
Intermediate Similarity 0.7337 NPC290582
Intermediate Similarity 0.7337 NPC49075
Intermediate Similarity 0.7337 NPC185639
Intermediate Similarity 0.7337 NPC181796
Intermediate Similarity 0.7337 NPC54654
Intermediate Similarity 0.7337 NPC229373
Intermediate Similarity 0.7337 NPC90998
Intermediate Similarity 0.7337 NPC279228
Intermediate Similarity 0.7337 NPC311973
Intermediate Similarity 0.7337 NPC30779
Intermediate Similarity 0.7337 NPC271013
Intermediate Similarity 0.7337 NPC217748
Intermediate Similarity 0.7337 NPC285931
Intermediate Similarity 0.7337 NPC328155
Intermediate Similarity 0.7337 NPC7715
Intermediate Similarity 0.7337 NPC8836
Intermediate Similarity 0.7337 NPC104196
Intermediate Similarity 0.7337 NPC223690
Intermediate Similarity 0.7337 NPC476575
Intermediate Similarity 0.7333 NPC476306
Intermediate Similarity 0.7333 NPC227683

Drug Structure

External Identifiers

TTD  
DrugBank   DB06800
ChEMBL   CHEMBL1186579
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D06618
PubChem CID  
ChEBI  
CAS Number  916055-93-1

Drug Properties

Molecular Weight  356.19
ALogP  -2.7056
MLogP  3.22
XLogP  0.544
HDA  2
HBD  2
Rotatable Bonds  5
TPSA  66.76
RO5 Violation  0