Drug Information

Drug ID:  NPD3610
Drug Name:  Pergolide
Molecular Formula:  C19H26N2S
Canonical SMILES:  CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3
Standard InCHI:  InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1
Standard InCHIKey:  YEHCICAEULNIGD-MZMPZRCHSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD3610

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 0.9481 NPC56765
High Similarity 0.9231 NPC206819
High Similarity 0.9231 NPC318065
High Similarity 0.8987 NPC41257
High Similarity 0.8938 NPC90723
High Similarity 0.8924 NPC286427
High Similarity 0.8846 NPC33421
High Similarity 0.8812 NPC44773
High Similarity 0.8812 NPC215584
High Similarity 0.872 NPC194411
High Similarity 0.8671 NPC470823
High Similarity 0.8563 NPC275305
High Similarity 0.8563 NPC37423
High Similarity 0.8553 NPC216713
High Similarity 0.8521 NPC215795
High Similarity 0.8521 NPC176199
High Similarity 0.8506 NPC73767
Intermediate Similarity 0.8462 NPC68354
Intermediate Similarity 0.8452 NPC469768
Intermediate Similarity 0.8452 NPC469779
Intermediate Similarity 0.8452 NPC469780
Intermediate Similarity 0.8452 NPC469767
Intermediate Similarity 0.8452 NPC469783
Intermediate Similarity 0.8452 NPC469784
Intermediate Similarity 0.8452 NPC469761
Intermediate Similarity 0.8397 NPC469766
Intermediate Similarity 0.8395 NPC51054
Intermediate Similarity 0.8387 NPC110126
Intermediate Similarity 0.8385 NPC200214
Intermediate Similarity 0.8377 NPC84911
Intermediate Similarity 0.8375 NPC53947
Intermediate Similarity 0.8365 NPC471957
Intermediate Similarity 0.8323 NPC470233
Intermediate Similarity 0.8312 NPC96102
Intermediate Similarity 0.8312 NPC29886
Intermediate Similarity 0.8312 NPC261195
Intermediate Similarity 0.8295 NPC95783
Intermediate Similarity 0.8272 NPC325903
Intermediate Similarity 0.8258 NPC105127
Intermediate Similarity 0.825 NPC21605
Intermediate Similarity 0.8199 NPC321911
Intermediate Similarity 0.8187 NPC288838
Intermediate Similarity 0.8165 NPC63157
Intermediate Similarity 0.8165 NPC473868
Intermediate Similarity 0.8141 NPC314102
Intermediate Similarity 0.8141 NPC251722
Intermediate Similarity 0.8137 NPC469811
Intermediate Similarity 0.8137 NPC201380
Intermediate Similarity 0.8137 NPC179787
Intermediate Similarity 0.8125 NPC314372
Intermediate Similarity 0.8121 NPC216643
Intermediate Similarity 0.8113 NPC190296
Intermediate Similarity 0.8101 NPC279081
Intermediate Similarity 0.8101 NPC59084
Intermediate Similarity 0.8089 NPC169433
Intermediate Similarity 0.8077 NPC325252
Intermediate Similarity 0.8075 NPC63545
Intermediate Similarity 0.8052 NPC82295
Intermediate Similarity 0.8038 NPC88097
Intermediate Similarity 0.8037 NPC105818
Intermediate Similarity 0.8037 NPC24678
Intermediate Similarity 0.8035 NPC248454
Intermediate Similarity 0.8025 NPC477134
Intermediate Similarity 0.8013 NPC198988
Intermediate Similarity 0.7987 NPC230002
Intermediate Similarity 0.7987 NPC2949
Intermediate Similarity 0.7977 NPC280852
Intermediate Similarity 0.7963 NPC143872
Intermediate Similarity 0.7939 NPC469786
Intermediate Similarity 0.7939 NPC73952
Intermediate Similarity 0.7939 NPC469763
Intermediate Similarity 0.7939 NPC259644
Intermediate Similarity 0.7939 NPC469765
Intermediate Similarity 0.7939 NPC25008
Intermediate Similarity 0.7939 NPC469760
Intermediate Similarity 0.7929 NPC317105
Intermediate Similarity 0.7925 NPC312092
Intermediate Similarity 0.7901 NPC159856
Intermediate Similarity 0.7895 NPC201700
Intermediate Similarity 0.7892 NPC70922
Intermediate Similarity 0.7892 NPC75540
Intermediate Similarity 0.7892 NPC212376
Intermediate Similarity 0.7892 NPC80597
Intermediate Similarity 0.7892 NPC211572
Intermediate Similarity 0.7871 NPC282398
Intermediate Similarity 0.787 NPC470203
Intermediate Similarity 0.7857 NPC135141
Intermediate Similarity 0.7857 NPC475990
Intermediate Similarity 0.7857 NPC474880
Intermediate Similarity 0.7857 NPC221786
Intermediate Similarity 0.7857 NPC92796
Intermediate Similarity 0.7853 NPC163055
Intermediate Similarity 0.7836 NPC49954
Intermediate Similarity 0.7836 NPC474561
Intermediate Similarity 0.7829 NPC151939
Intermediate Similarity 0.7821 NPC475450
Intermediate Similarity 0.7818 NPC40070
Intermediate Similarity 0.7811 NPC122141
Intermediate Similarity 0.7811 NPC470204
Intermediate Similarity 0.7803 NPC201634
Intermediate Similarity 0.7799 NPC150259
Intermediate Similarity 0.7798 NPC236711
Intermediate Similarity 0.7791 NPC63751
Intermediate Similarity 0.7784 NPC34844
Intermediate Similarity 0.7771 NPC474958
Intermediate Similarity 0.7756 NPC22079
Intermediate Similarity 0.7756 NPC475428
Intermediate Similarity 0.7753 NPC19679
Intermediate Similarity 0.7751 NPC6436
Intermediate Similarity 0.774 NPC300688
Intermediate Similarity 0.7738 NPC469785
Intermediate Similarity 0.7736 NPC218268
Intermediate Similarity 0.7733 NPC160105
Intermediate Similarity 0.7725 NPC141926
Intermediate Similarity 0.7711 NPC148592
Intermediate Similarity 0.7707 NPC179365
Intermediate Similarity 0.7706 NPC229173
Intermediate Similarity 0.7705 NPC316359
Intermediate Similarity 0.7705 NPC315617
Intermediate Similarity 0.7692 NPC469762
Intermediate Similarity 0.7692 NPC473587
Intermediate Similarity 0.7683 NPC204141
Intermediate Similarity 0.7661 NPC282231
Intermediate Similarity 0.7658 NPC473930
Intermediate Similarity 0.7654 NPC115611
Intermediate Similarity 0.7644 NPC91895
Intermediate Similarity 0.764 NPC164228
Intermediate Similarity 0.7628 NPC473762
Intermediate Similarity 0.7616 NPC194640
Intermediate Similarity 0.7616 NPC311276
Intermediate Similarity 0.7613 NPC250361
Intermediate Similarity 0.7609 NPC316018
Intermediate Similarity 0.7609 NPC314058
Intermediate Similarity 0.7602 NPC279918
Intermediate Similarity 0.76 NPC82331
Intermediate Similarity 0.759 NPC470111
Intermediate Similarity 0.7588 NPC193740
Intermediate Similarity 0.7588 NPC167635
Intermediate Similarity 0.7584 NPC213468
Intermediate Similarity 0.7576 NPC285731
Intermediate Similarity 0.7576 NPC470440
Intermediate Similarity 0.7561 NPC20144
Intermediate Similarity 0.7557 NPC477611
Intermediate Similarity 0.7557 NPC314603
Intermediate Similarity 0.754 NPC229332
Intermediate Similarity 0.7532 NPC46358
Intermediate Similarity 0.7529 NPC476464
Intermediate Similarity 0.7528 NPC59269
Intermediate Similarity 0.7527 NPC294693
Intermediate Similarity 0.7514 NPC21174
Intermediate Similarity 0.7514 NPC329688
Intermediate Similarity 0.7514 NPC189812
Intermediate Similarity 0.7514 NPC40779
Intermediate Similarity 0.7514 NPC271797
Intermediate Similarity 0.7514 NPC162799
Intermediate Similarity 0.7484 NPC27740
Intermediate Similarity 0.7471 NPC274229
Intermediate Similarity 0.7471 NPC476219
Intermediate Similarity 0.7469 NPC125746
Intermediate Similarity 0.7468 NPC41174
Intermediate Similarity 0.7458 NPC313791
Intermediate Similarity 0.7444 NPC314919
Intermediate Similarity 0.7443 NPC474897
Intermediate Similarity 0.7432 NPC94752
Intermediate Similarity 0.7429 NPC49217
Intermediate Similarity 0.7429 NPC54988
Intermediate Similarity 0.7427 NPC184476
Intermediate Similarity 0.7425 NPC316069
Intermediate Similarity 0.7419 NPC47190
Intermediate Similarity 0.7418 NPC228835
Intermediate Similarity 0.7416 NPC293216
Intermediate Similarity 0.7414 NPC472587
Intermediate Similarity 0.7414 NPC149265
Intermediate Similarity 0.7407 NPC265576
Intermediate Similarity 0.7403 NPC233936
Intermediate Similarity 0.7399 NPC131718
Intermediate Similarity 0.7389 NPC11126
Intermediate Similarity 0.7378 NPC104483
Intermediate Similarity 0.7371 NPC17751
Intermediate Similarity 0.7371 NPC280864
Intermediate Similarity 0.7368 NPC476297
Intermediate Similarity 0.7368 NPC38736
Intermediate Similarity 0.736 NPC110602
Intermediate Similarity 0.736 NPC75726
Intermediate Similarity 0.736 NPC31385
Intermediate Similarity 0.7356 NPC225018
Intermediate Similarity 0.7354 NPC272483
Intermediate Similarity 0.7351 NPC103119
Intermediate Similarity 0.7345 NPC280548
Intermediate Similarity 0.7345 NPC97343
Intermediate Similarity 0.7341 NPC474791
Intermediate Similarity 0.7341 NPC230869
Intermediate Similarity 0.7337 NPC474707
Intermediate Similarity 0.7337 NPC2272
Intermediate Similarity 0.7337 NPC37548
Intermediate Similarity 0.7333 NPC145885
Intermediate Similarity 0.7333 NPC84827
Intermediate Similarity 0.7333 NPC14113
Intermediate Similarity 0.7333 NPC284635
Intermediate Similarity 0.7325 NPC166424

Drug Structure

External Identifiers

TTD   DAP000069
DrugBank   DB01186
ChEMBL   CHEMBL531
IUPHAR/BPS   48
PharmaGKB   PA450873
KEGG Drug  
PubChem CID   47811
ChEBI   63617
CAS Number  66104-22-1

Drug Properties

Molecular Weight  314.18
ALogP  -0.454
MLogP  3.22
XLogP  4.295
HDA  2
HBD  1
Rotatable Bonds  6
TPSA  44.33
RO5 Violation  0