Drug Information

Drug ID:  NPD5083
Drug Name:  
Molecular Formula:  C22H25NO2
Canonical SMILES:  CCCCCC(c1cccc(c1)OCc1ccc2c(n1)cccc2)O
Standard InCHI:  InChI=1S/C22H25NO2/c1-2-3-4-12-22(24)18-9-7-10-20(15-18)25-16-19-14-13-17-8-5-6-11-21(17)23-19/h5-11,13-15,22,24H,2-4,12,16H2,1H3
Standard InCHIKey:  JRLOEMCOOZSCQP-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5083

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 0.8683 NPC118511
High Similarity 0.8667 NPC26850
High Similarity 0.8663 NPC283152
High Similarity 0.8655 NPC312872
High Similarity 0.8588 NPC66083
High Similarity 0.858 NPC42591
Intermediate Similarity 0.8485 NPC26872
Intermediate Similarity 0.8391 NPC288943
Intermediate Similarity 0.8352 NPC478032
Intermediate Similarity 0.8324 NPC128823
Intermediate Similarity 0.8251 NPC79293
Intermediate Similarity 0.8251 NPC279401
Intermediate Similarity 0.8222 NPC204385
Intermediate Similarity 0.8202 NPC206201
Intermediate Similarity 0.8201 NPC274291
Intermediate Similarity 0.8201 NPC165349
Intermediate Similarity 0.8201 NPC118832
Intermediate Similarity 0.8201 NPC329708
Intermediate Similarity 0.8201 NPC264166
Intermediate Similarity 0.8201 NPC47059
Intermediate Similarity 0.8081 NPC177404
Intermediate Similarity 0.8063 NPC476106
Intermediate Similarity 0.8011 NPC62069
Intermediate Similarity 0.8011 NPC320394
Intermediate Similarity 0.8 NPC203168
Intermediate Similarity 0.7969 NPC472111
Intermediate Similarity 0.7958 NPC475774
Intermediate Similarity 0.7958 NPC223427
Intermediate Similarity 0.7946 NPC469390
Intermediate Similarity 0.7935 NPC110741
Intermediate Similarity 0.7935 NPC242928
Intermediate Similarity 0.7917 NPC137929
Intermediate Similarity 0.7917 NPC164374
Intermediate Similarity 0.7906 NPC66815
Intermediate Similarity 0.7903 NPC114335
Intermediate Similarity 0.7903 NPC280964
Intermediate Similarity 0.7903 NPC141915
Intermediate Similarity 0.7901 NPC474798
Intermediate Similarity 0.7898 NPC44161
Intermediate Similarity 0.7897 NPC219664
Intermediate Similarity 0.7887 NPC470931
Intermediate Similarity 0.7876 NPC304183
Intermediate Similarity 0.7861 NPC475190
Intermediate Similarity 0.7846 NPC469589
Intermediate Similarity 0.7812 NPC291535
Intermediate Similarity 0.7812 NPC475085
Intermediate Similarity 0.7812 NPC475112
Intermediate Similarity 0.7811 NPC132642
Intermediate Similarity 0.7802 NPC118776
Intermediate Similarity 0.7778 NPC153769
Intermediate Similarity 0.7766 NPC230403
Intermediate Similarity 0.7755 NPC209769
Intermediate Similarity 0.7737 NPC70956
Intermediate Similarity 0.7737 NPC243834
Intermediate Similarity 0.7732 NPC470930
Intermediate Similarity 0.773 NPC61350
Intermediate Similarity 0.7725 NPC60553
Intermediate Similarity 0.7696 NPC72211
Intermediate Similarity 0.7692 NPC472168
Intermediate Similarity 0.7688 NPC469592
Intermediate Similarity 0.7688 NPC471080
Intermediate Similarity 0.768 NPC162484
Intermediate Similarity 0.7679 NPC470404
Intermediate Similarity 0.7679 NPC470403
Intermediate Similarity 0.7679 NPC470394
Intermediate Similarity 0.7668 NPC470586
Intermediate Similarity 0.7654 NPC477888
Intermediate Similarity 0.7654 NPC473764
Intermediate Similarity 0.7654 NPC314940
Intermediate Similarity 0.7638 NPC48353
Intermediate Similarity 0.7637 NPC211997
Intermediate Similarity 0.7619 NPC133140
Intermediate Similarity 0.7619 NPC195268
Intermediate Similarity 0.7617 NPC11017
Intermediate Similarity 0.7592 NPC70259
Intermediate Similarity 0.7592 NPC251090
Intermediate Similarity 0.759 NPC469440
Intermediate Similarity 0.7588 NPC470395
Intermediate Similarity 0.7586 NPC473179
Intermediate Similarity 0.7582 NPC134586
Intermediate Similarity 0.7568 NPC176127
Intermediate Similarity 0.7563 NPC193777
Intermediate Similarity 0.7554 NPC168486
Intermediate Similarity 0.7554 NPC222592
Intermediate Similarity 0.7552 NPC267928
Intermediate Similarity 0.7548 NPC476997
Intermediate Similarity 0.7544 NPC161292
Intermediate Similarity 0.754 NPC194040
Intermediate Similarity 0.7539 NPC205934
Intermediate Similarity 0.7539 NPC43787
Intermediate Similarity 0.7538 NPC135887
Intermediate Similarity 0.7538 NPC199277
Intermediate Similarity 0.7538 NPC199667
Intermediate Similarity 0.7537 NPC469594
Intermediate Similarity 0.7536 NPC200888
Intermediate Similarity 0.7525 NPC475910
Intermediate Similarity 0.7525 NPC288349
Intermediate Similarity 0.7514 NPC219963
Intermediate Similarity 0.7512 NPC476996
Intermediate Similarity 0.7512 NPC476998
Intermediate Similarity 0.75 NPC245816
Intermediate Similarity 0.75 NPC476138
Intermediate Similarity 0.7487 NPC307963
Intermediate Similarity 0.7487 NPC267423
Intermediate Similarity 0.7487 NPC473181
Intermediate Similarity 0.7486 NPC194724
Intermediate Similarity 0.7475 NPC474595
Intermediate Similarity 0.7474 NPC4071
Intermediate Similarity 0.7474 NPC476582
Intermediate Similarity 0.7474 NPC18487
Intermediate Similarity 0.7474 NPC476578
Intermediate Similarity 0.7464 NPC476994
Intermediate Similarity 0.7463 NPC473180
Intermediate Similarity 0.7463 NPC112206
Intermediate Similarity 0.7463 NPC202605
Intermediate Similarity 0.7463 NPC94157
Intermediate Similarity 0.7451 NPC184408
Intermediate Similarity 0.745 NPC5145
Intermediate Similarity 0.7448 NPC131017
Intermediate Similarity 0.7447 NPC314573
Intermediate Similarity 0.7436 NPC234197
Intermediate Similarity 0.7436 NPC329793
Intermediate Similarity 0.7426 NPC476287
Intermediate Similarity 0.7424 NPC475841
Intermediate Similarity 0.7424 NPC474145
Intermediate Similarity 0.7418 NPC158129
Intermediate Similarity 0.7418 NPC252590
Intermediate Similarity 0.7405 NPC88363
Intermediate Similarity 0.74 NPC201697
Intermediate Similarity 0.7398 NPC476044
Intermediate Similarity 0.7391 NPC203754
Intermediate Similarity 0.7391 NPC150048
Intermediate Similarity 0.7387 NPC193238
Intermediate Similarity 0.7385 NPC280714
Intermediate Similarity 0.7376 NPC26679
Intermediate Similarity 0.7374 NPC36229
Intermediate Similarity 0.7374 NPC16452
Intermediate Similarity 0.7374 NPC476581
Intermediate Similarity 0.7374 NPC470500
Intermediate Similarity 0.7356 NPC205372
Intermediate Similarity 0.7353 NPC470799
Intermediate Similarity 0.7353 NPC8022
Intermediate Similarity 0.7347 NPC19872
Intermediate Similarity 0.7347 NPC249040
Intermediate Similarity 0.7347 NPC329747
Intermediate Similarity 0.7343 NPC477532
Intermediate Similarity 0.734 NPC84478
Intermediate Similarity 0.734 NPC266931
Intermediate Similarity 0.734 NPC478074
Intermediate Similarity 0.7337 NPC471736
Intermediate Similarity 0.7333 NPC473185
Intermediate Similarity 0.733 NPC76748
Intermediate Similarity 0.7327 NPC187501
Intermediate Similarity 0.7326 NPC266551
Intermediate Similarity 0.7326 NPC161887
Intermediate Similarity 0.7326 NPC471598
Intermediate Similarity 0.7323 NPC317572
Intermediate Similarity 0.732 NPC473053
Intermediate Similarity 0.7317 NPC314552
Intermediate Similarity 0.7311 NPC474688
Intermediate Similarity 0.7308 NPC1527
Intermediate Similarity 0.7308 NPC280272
Intermediate Similarity 0.7306 NPC289786
Intermediate Similarity 0.7304 NPC16066
Intermediate Similarity 0.73 NPC321428
Intermediate Similarity 0.7299 NPC252251
Intermediate Similarity 0.7292 NPC92111
Intermediate Similarity 0.7291 NPC472098
Intermediate Similarity 0.7286 NPC285558
Intermediate Similarity 0.7282 NPC174576
Intermediate Similarity 0.7282 NPC473822
Intermediate Similarity 0.7282 NPC131885
Intermediate Similarity 0.7281 NPC475844
Intermediate Similarity 0.7277 NPC269367
Intermediate Similarity 0.7277 NPC128751
Intermediate Similarity 0.7277 NPC290689
Intermediate Similarity 0.7277 NPC246700
Intermediate Similarity 0.7277 NPC296527
Intermediate Similarity 0.7277 NPC471304
Intermediate Similarity 0.7273 NPC284348
Intermediate Similarity 0.7268 NPC126481
Intermediate Similarity 0.7268 NPC477110
Intermediate Similarity 0.7264 NPC287208
Intermediate Similarity 0.7264 NPC308392
Intermediate Similarity 0.7264 NPC477111
Intermediate Similarity 0.7259 NPC176538
Intermediate Similarity 0.7259 NPC477019
Intermediate Similarity 0.7255 NPC39500
Intermediate Similarity 0.7246 NPC148409
Intermediate Similarity 0.7241 NPC208284
Intermediate Similarity 0.724 NPC469497
Intermediate Similarity 0.724 NPC106833
Intermediate Similarity 0.724 NPC144381
Intermediate Similarity 0.7238 NPC159319
Intermediate Similarity 0.7238 NPC473449
Intermediate Similarity 0.7234 NPC314394
Intermediate Similarity 0.723 NPC477531
Intermediate Similarity 0.7228 NPC185782
Intermediate Similarity 0.7222 NPC476995
Intermediate Similarity 0.7222 NPC31930

Drug Structure

External Identifiers

TTD   DNC011978
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5059
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  335.19
ALogP  -1.7539
MLogP  3.55
XLogP  6.749
HDA  2
HBD  1
Rotatable Bonds  10
TPSA  42.35
RO5 Violation  1