Drug Information

Drug ID:  NPD1398
Drug Name:  Apc-100
Molecular Formula:  C14H20O2
Canonical SMILES:  Cc1c2OC(C)(C)CCc2c(c(c1C)O)C
Standard InCHI:  InChI=1S/C14H20O2/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,5)16-13/h15H,6-7H2,1-5H3
Standard InCHIKey:  SEBPXHSZHLFWRL-UHFFFAOYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1398

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 0.9722 NPC236070
High Similarity 0.9722 NPC242580
High Similarity 0.9722 NPC126759
High Similarity 0.9545 NPC139047
High Similarity 0.9292 NPC45663
High Similarity 0.9211 NPC168707
High Similarity 0.9211 NPC48623
High Similarity 0.8974 NPC61685
High Similarity 0.8898 NPC320847
High Similarity 0.885 NPC69539
High Similarity 0.8772 NPC238075
High Similarity 0.8772 NPC238176
High Similarity 0.8772 NPC187993
High Similarity 0.8621 NPC471449
High Similarity 0.8621 NPC32152
High Similarity 0.8621 NPC51341
High Similarity 0.8596 NPC473718
High Similarity 0.8583 NPC279118
High Similarity 0.8547 NPC474131
High Similarity 0.8547 NPC232295
High Similarity 0.85 NPC248557
Intermediate Similarity 0.8475 NPC129176
Intermediate Similarity 0.8374 NPC81261
Intermediate Similarity 0.8333 NPC204535
Intermediate Similarity 0.8333 NPC98372
Intermediate Similarity 0.8333 NPC474920
Intermediate Similarity 0.8333 NPC46586
Intermediate Similarity 0.8319 NPC277798
Intermediate Similarity 0.8319 NPC212559
Intermediate Similarity 0.8319 NPC100108
Intermediate Similarity 0.8264 NPC474130
Intermediate Similarity 0.8226 NPC47288
Intermediate Similarity 0.822 NPC283616
Intermediate Similarity 0.8197 NPC474237
Intermediate Similarity 0.8197 NPC276962
Intermediate Similarity 0.8197 NPC190086
Intermediate Similarity 0.8197 NPC147896
Intermediate Similarity 0.8182 NPC302211
Intermediate Similarity 0.8175 NPC160623
Intermediate Similarity 0.816 NPC16577
Intermediate Similarity 0.813 NPC252962
Intermediate Similarity 0.8125 NPC71372
Intermediate Similarity 0.812 NPC283169
Intermediate Similarity 0.811 NPC27578
Intermediate Similarity 0.811 NPC289624
Intermediate Similarity 0.8108 NPC272029
Intermediate Similarity 0.8095 NPC325003
Intermediate Similarity 0.8087 NPC275627
Intermediate Similarity 0.8067 NPC63010
Intermediate Similarity 0.8053 NPC233320
Intermediate Similarity 0.8031 NPC153019
Intermediate Similarity 0.8017 NPC473875
Intermediate Similarity 0.8017 NPC96423
Intermediate Similarity 0.8 NPC156298
Intermediate Similarity 0.7984 NPC293801
Intermediate Similarity 0.7967 NPC261992
Intermediate Similarity 0.7967 NPC96940
Intermediate Similarity 0.7965 NPC30416
Intermediate Similarity 0.7953 NPC196621
Intermediate Similarity 0.7953 NPC11089
Intermediate Similarity 0.7951 NPC475839
Intermediate Similarity 0.7937 NPC176590
Intermediate Similarity 0.7931 NPC469912
Intermediate Similarity 0.7907 NPC211352
Intermediate Similarity 0.7899 NPC290470
Intermediate Similarity 0.7899 NPC154256
Intermediate Similarity 0.7886 NPC57199
Intermediate Similarity 0.7886 NPC188997
Intermediate Similarity 0.7874 NPC59654
Intermediate Similarity 0.7874 NPC222108
Intermediate Similarity 0.7874 NPC271832
Intermediate Similarity 0.7874 NPC472795
Intermediate Similarity 0.7874 NPC472797
Intermediate Similarity 0.7874 NPC266868
Intermediate Similarity 0.7874 NPC206028
Intermediate Similarity 0.7874 NPC472796
Intermediate Similarity 0.7874 NPC96719
Intermediate Similarity 0.7869 NPC218753
Intermediate Similarity 0.7857 NPC473134
Intermediate Similarity 0.7857 NPC469386
Intermediate Similarity 0.784 NPC133407
Intermediate Similarity 0.784 NPC470726
Intermediate Similarity 0.784 NPC28476
Intermediate Similarity 0.7829 NPC472798
Intermediate Similarity 0.7823 NPC248786
Intermediate Similarity 0.7812 NPC196193
Intermediate Similarity 0.7812 NPC475880
Intermediate Similarity 0.7795 NPC38604
Intermediate Similarity 0.7795 NPC211179
Intermediate Similarity 0.7787 NPC14177
Intermediate Similarity 0.7787 NPC103916
Intermediate Similarity 0.7778 NPC470724
Intermediate Similarity 0.7778 NPC470723
Intermediate Similarity 0.7752 NPC474143
Intermediate Similarity 0.7752 NPC474246
Intermediate Similarity 0.7742 NPC476332
Intermediate Similarity 0.7742 NPC473464
Intermediate Similarity 0.7742 NPC74137
Intermediate Similarity 0.7731 NPC470837
Intermediate Similarity 0.7727 NPC474610
Intermediate Similarity 0.7727 NPC115861
Intermediate Similarity 0.7724 NPC475529
Intermediate Similarity 0.7719 NPC117115
Intermediate Similarity 0.7717 NPC142087
Intermediate Similarity 0.7717 NPC95034
Intermediate Similarity 0.7712 NPC302371
Intermediate Similarity 0.7705 NPC85895
Intermediate Similarity 0.7705 NPC137294
Intermediate Similarity 0.7699 NPC269212
Intermediate Similarity 0.7699 NPC108497
Intermediate Similarity 0.7698 NPC105031
Intermediate Similarity 0.7698 NPC131397
Intermediate Similarity 0.7698 NPC476254
Intermediate Similarity 0.7692 NPC51262
Intermediate Similarity 0.7692 NPC132720
Intermediate Similarity 0.7692 NPC118253
Intermediate Similarity 0.7692 NPC85595
Intermediate Similarity 0.7674 NPC470727
Intermediate Similarity 0.7667 NPC301321
Intermediate Similarity 0.7661 NPC476165
Intermediate Similarity 0.7652 NPC53740
Intermediate Similarity 0.7652 NPC21594
Intermediate Similarity 0.7647 NPC35344
Intermediate Similarity 0.7647 NPC141003
Intermediate Similarity 0.7647 NPC329493
Intermediate Similarity 0.7638 NPC128321
Intermediate Similarity 0.7632 NPC238696
Intermediate Similarity 0.7611 NPC477685
Intermediate Similarity 0.76 NPC152946
Intermediate Similarity 0.7594 NPC472800
Intermediate Similarity 0.7586 NPC151477
Intermediate Similarity 0.7583 NPC471534
Intermediate Similarity 0.7578 NPC46978
Intermediate Similarity 0.7578 NPC186889
Intermediate Similarity 0.7576 NPC27394
Intermediate Similarity 0.7574 NPC186033
Intermediate Similarity 0.7565 NPC47284
Intermediate Similarity 0.7563 NPC228452
Intermediate Similarity 0.7563 NPC280760
Intermediate Similarity 0.7559 NPC76119
Intermediate Similarity 0.7559 NPC476653
Intermediate Similarity 0.7559 NPC124030
Intermediate Similarity 0.7559 NPC4286
Intermediate Similarity 0.7557 NPC469611
Intermediate Similarity 0.7556 NPC76312
Intermediate Similarity 0.7556 NPC79372
Intermediate Similarity 0.7556 NPC252901
Intermediate Similarity 0.7556 NPC473049
Intermediate Similarity 0.7556 NPC472794
Intermediate Similarity 0.7554 NPC211565
Intermediate Similarity 0.7544 NPC12870
Intermediate Similarity 0.7544 NPC24327
Intermediate Similarity 0.7538 NPC470725
Intermediate Similarity 0.7538 NPC249425
Intermediate Similarity 0.7522 NPC72729
Intermediate Similarity 0.7521 NPC241549
Intermediate Similarity 0.7521 NPC232165
Intermediate Similarity 0.7521 NPC75440
Intermediate Similarity 0.752 NPC474115
Intermediate Similarity 0.752 NPC212965
Intermediate Similarity 0.7519 NPC38017
Intermediate Similarity 0.7519 NPC23012
Intermediate Similarity 0.7519 NPC223912
Intermediate Similarity 0.7519 NPC201069
Intermediate Similarity 0.75 NPC71046
Intermediate Similarity 0.75 NPC24913
Intermediate Similarity 0.75 NPC265075
Intermediate Similarity 0.75 NPC472792
Intermediate Similarity 0.75 NPC469610
Intermediate Similarity 0.75 NPC82299
Intermediate Similarity 0.75 NPC469913
Intermediate Similarity 0.75 NPC3239
Intermediate Similarity 0.75 NPC472791
Intermediate Similarity 0.75 NPC260832
Intermediate Similarity 0.75 NPC177712
Intermediate Similarity 0.75 NPC135467
Intermediate Similarity 0.75 NPC282255
Intermediate Similarity 0.7481 NPC8899
Intermediate Similarity 0.7481 NPC472590
Intermediate Similarity 0.7481 NPC469907
Intermediate Similarity 0.7481 NPC258073
Intermediate Similarity 0.7481 NPC470209
Intermediate Similarity 0.748 NPC190514
Intermediate Similarity 0.7479 NPC54373
Intermediate Similarity 0.7479 NPC470770
Intermediate Similarity 0.7479 NPC151537
Intermediate Similarity 0.7479 NPC266937
Intermediate Similarity 0.7479 NPC77772
Intermediate Similarity 0.7478 NPC475580
Intermediate Similarity 0.7463 NPC126101
Intermediate Similarity 0.7463 NPC475628
Intermediate Similarity 0.7463 NPC327735
Intermediate Similarity 0.7462 NPC474494
Intermediate Similarity 0.7462 NPC25729
Intermediate Similarity 0.746 NPC150026
Intermediate Similarity 0.746 NPC49441
Intermediate Similarity 0.746 NPC120638
Intermediate Similarity 0.7459 NPC312105
Intermediate Similarity 0.7459 NPC163398
Intermediate Similarity 0.7458 NPC58865

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  220.15
ALogP  2.2237
MLogP  2.78
XLogP  2.797
HDA  0
HBD  1
Rotatable Bonds  6
TPSA  29.46
RO5 Violation  0