Drug Information

Drug ID:  NPD4002
Drug Name:  Naltrexone Hydrochloride
Molecular Formula:  C20H23NO4.ClH
Canonical SMILES:  O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O.Cl
Standard InCHI:  InChI=1S/C20H23NO4.ClH/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11;/h3-4,11,15,18,22,24H,1-2,5-10H2;1H/t15-,18+,19+,20-;/m1./s1
Standard InCHIKey:  RHBRMCOKKKZVRY-ITLPAZOVSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD4002

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 0.9779 NPC201055
High Similarity 0.9779 NPC151470
High Similarity 0.9779 NPC254045
High Similarity 0.9779 NPC64576
High Similarity 0.9558 NPC66909
High Similarity 0.895 NPC115906
High Similarity 0.8703 NPC214629
High Similarity 0.8541 NPC298339
High Similarity 0.8541 NPC305847
High Similarity 0.8519 NPC196231
Intermediate Similarity 0.8495 NPC302449
Intermediate Similarity 0.841 NPC67346
Intermediate Similarity 0.841 NPC97086
Intermediate Similarity 0.8316 NPC43069
Intermediate Similarity 0.8316 NPC232533
Intermediate Similarity 0.8316 NPC243483
Intermediate Similarity 0.8316 NPC140577
Intermediate Similarity 0.8205 NPC293624
Intermediate Similarity 0.8197 NPC124657
Intermediate Similarity 0.8131 NPC244191
Intermediate Similarity 0.8103 NPC174783
Intermediate Similarity 0.81 NPC126211
Intermediate Similarity 0.8077 NPC475780
Intermediate Similarity 0.806 NPC157958
Intermediate Similarity 0.8032 NPC329969
Intermediate Similarity 0.799 NPC311781
Intermediate Similarity 0.797 NPC279665
Intermediate Similarity 0.794 NPC474427
Intermediate Similarity 0.7887 NPC162694
Intermediate Similarity 0.7879 NPC474432
Intermediate Similarity 0.7879 NPC475713
Intermediate Similarity 0.7849 NPC255607
Intermediate Similarity 0.7849 NPC3375
Intermediate Similarity 0.7814 NPC180756
Intermediate Similarity 0.7814 NPC323443
Intermediate Similarity 0.7812 NPC99179
Intermediate Similarity 0.7766 NPC117188
Intermediate Similarity 0.7766 NPC205421
Intermediate Similarity 0.7766 NPC12053
Intermediate Similarity 0.7766 NPC81218
Intermediate Similarity 0.7766 NPC145832
Intermediate Similarity 0.7766 NPC158376
Intermediate Similarity 0.7766 NPC474931
Intermediate Similarity 0.7766 NPC306555
Intermediate Similarity 0.7732 NPC248642
Intermediate Similarity 0.7727 NPC94499
Intermediate Similarity 0.7692 NPC156576
Intermediate Similarity 0.7688 NPC226428
Intermediate Similarity 0.7685 NPC286135
Intermediate Similarity 0.7668 NPC320223
Intermediate Similarity 0.7668 NPC114364
Intermediate Similarity 0.7662 NPC83019
Intermediate Similarity 0.766 NPC253043
Intermediate Similarity 0.766 NPC78222
Intermediate Similarity 0.766 NPC212794
Intermediate Similarity 0.766 NPC196447
Intermediate Similarity 0.766 NPC477563
Intermediate Similarity 0.766 NPC306843
Intermediate Similarity 0.766 NPC13504
Intermediate Similarity 0.766 NPC136508
Intermediate Similarity 0.766 NPC96603
Intermediate Similarity 0.7659 NPC476500
Intermediate Similarity 0.7644 NPC239775
Intermediate Similarity 0.7629 NPC126284
Intermediate Similarity 0.7614 NPC214116
Intermediate Similarity 0.7612 NPC204580
Intermediate Similarity 0.7606 NPC1229
Intermediate Similarity 0.7606 NPC324144
Intermediate Similarity 0.7598 NPC475747
Intermediate Similarity 0.7592 NPC168753
Intermediate Similarity 0.7592 NPC118274
Intermediate Similarity 0.7573 NPC80472
Intermediate Similarity 0.7565 NPC128560
Intermediate Similarity 0.7565 NPC229166
Intermediate Similarity 0.7565 NPC199465
Intermediate Similarity 0.7562 NPC33256
Intermediate Similarity 0.7545 NPC477395
Intermediate Similarity 0.7536 NPC11708
Intermediate Similarity 0.7526 NPC35680
Intermediate Similarity 0.7513 NPC192135
Intermediate Similarity 0.7513 NPC66341
Intermediate Similarity 0.7513 NPC477020
Intermediate Similarity 0.75 NPC166014
Intermediate Similarity 0.75 NPC27410
Intermediate Similarity 0.7463 NPC478093
Intermediate Similarity 0.7462 NPC116284
Intermediate Similarity 0.7451 NPC267414
Intermediate Similarity 0.745 NPC82763
Intermediate Similarity 0.7449 NPC149285
Intermediate Similarity 0.7449 NPC474507
Intermediate Similarity 0.7449 NPC220961
Intermediate Similarity 0.7448 NPC83198
Intermediate Similarity 0.7448 NPC204908
Intermediate Similarity 0.743 NPC82056
Intermediate Similarity 0.7426 NPC473589
Intermediate Similarity 0.7426 NPC478091
Intermediate Similarity 0.7426 NPC30182
Intermediate Similarity 0.7426 NPC478092
Intermediate Similarity 0.7424 NPC135772
Intermediate Similarity 0.7423 NPC190783
Intermediate Similarity 0.7423 NPC232386
Intermediate Similarity 0.7423 NPC152680
Intermediate Similarity 0.7409 NPC69712
Intermediate Similarity 0.7409 NPC26240
Intermediate Similarity 0.7409 NPC477562
Intermediate Similarity 0.7407 NPC205167
Intermediate Similarity 0.7407 NPC249274
Intermediate Similarity 0.7402 NPC17677
Intermediate Similarity 0.74 NPC237579
Intermediate Similarity 0.74 NPC141440
Intermediate Similarity 0.7398 NPC118633
Intermediate Similarity 0.7398 NPC148693
Intermediate Similarity 0.7398 NPC294790
Intermediate Similarity 0.7397 NPC470480
Intermediate Similarity 0.7396 NPC210140
Intermediate Similarity 0.7396 NPC150879
Intermediate Similarity 0.7394 NPC476572
Intermediate Similarity 0.7389 NPC470646
Intermediate Similarity 0.7381 NPC476496
Intermediate Similarity 0.7379 NPC471489
Intermediate Similarity 0.7376 NPC117717
Intermediate Similarity 0.7374 NPC476575
Intermediate Similarity 0.7368 NPC326895
Intermediate Similarity 0.736 NPC32154
Intermediate Similarity 0.735 NPC230098
Intermediate Similarity 0.7347 NPC173416
Intermediate Similarity 0.7347 NPC476577
Intermediate Similarity 0.7347 NPC148709
Intermediate Similarity 0.7344 NPC13916
Intermediate Similarity 0.7344 NPC264850
Intermediate Similarity 0.7344 NPC144557
Intermediate Similarity 0.7336 NPC38964
Intermediate Similarity 0.7333 NPC476495
Intermediate Similarity 0.7333 NPC106840
Intermediate Similarity 0.7333 NPC94687
Intermediate Similarity 0.7333 NPC2314
Intermediate Similarity 0.7327 NPC475754
Intermediate Similarity 0.7323 NPC286119
Intermediate Similarity 0.7323 NPC477561
Intermediate Similarity 0.7323 NPC155442
Intermediate Similarity 0.7323 NPC476574
Intermediate Similarity 0.7323 NPC312918
Intermediate Similarity 0.732 NPC263212
Intermediate Similarity 0.7318 NPC471513
Intermediate Similarity 0.7318 NPC473458
Intermediate Similarity 0.7317 NPC73020
Intermediate Similarity 0.7317 NPC70290
Intermediate Similarity 0.7317 NPC14622
Intermediate Similarity 0.7317 NPC46744
Intermediate Similarity 0.7317 NPC124302
Intermediate Similarity 0.7317 NPC215098
Intermediate Similarity 0.7316 NPC18402
Intermediate Similarity 0.7313 NPC22115
Intermediate Similarity 0.7313 NPC186546
Intermediate Similarity 0.7313 NPC275680
Intermediate Similarity 0.7313 NPC476576
Intermediate Similarity 0.7312 NPC85747
Intermediate Similarity 0.7312 NPC8337
Intermediate Similarity 0.731 NPC15919
Intermediate Similarity 0.731 NPC329816
Intermediate Similarity 0.7306 NPC247389
Intermediate Similarity 0.7306 NPC173729
Intermediate Similarity 0.7306 NPC272750
Intermediate Similarity 0.7306 NPC298979
Intermediate Similarity 0.7306 NPC134047
Intermediate Similarity 0.7306 NPC223006
Intermediate Similarity 0.7302 NPC129603
Intermediate Similarity 0.7299 NPC46990
Intermediate Similarity 0.7295 NPC316164
Intermediate Similarity 0.7292 NPC134858
Intermediate Similarity 0.7292 NPC35345
Intermediate Similarity 0.7292 NPC24465
Intermediate Similarity 0.7287 NPC99659
Intermediate Similarity 0.7287 NPC325871
Intermediate Similarity 0.7286 NPC49075
Intermediate Similarity 0.7286 NPC42663
Intermediate Similarity 0.7286 NPC285931
Intermediate Similarity 0.7286 NPC90998
Intermediate Similarity 0.7286 NPC290005
Intermediate Similarity 0.7286 NPC328155
Intermediate Similarity 0.7286 NPC104196
Intermediate Similarity 0.7286 NPC290582
Intermediate Similarity 0.7286 NPC217748
Intermediate Similarity 0.7286 NPC251735
Intermediate Similarity 0.7286 NPC7715
Intermediate Similarity 0.7286 NPC185639
Intermediate Similarity 0.7286 NPC54654
Intermediate Similarity 0.7286 NPC258657
Intermediate Similarity 0.7286 NPC222661
Intermediate Similarity 0.7286 NPC229373
Intermediate Similarity 0.7286 NPC239824
Intermediate Similarity 0.7286 NPC271013
Intermediate Similarity 0.7286 NPC314596
Intermediate Similarity 0.7286 NPC182052
Intermediate Similarity 0.7286 NPC181796
Intermediate Similarity 0.7286 NPC8836
Intermediate Similarity 0.7286 NPC311973
Intermediate Similarity 0.7286 NPC30779
Intermediate Similarity 0.7286 NPC279228
Intermediate Similarity 0.7286 NPC223690

Drug Structure

External Identifiers

TTD  
DrugBank   DB05508
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  341.16
ALogP  -1.3508
MLogP  3.11
XLogP  0.735
HDA  3
HBD  2
Rotatable Bonds  4
TPSA  70
RO5 Violation  0