NPASS drugs

Drug Information

Drug ID:	NPD4198
Drug Name:	S-16276-1
Molecular Formula:	C20H28O4
Canonical SMILES:	COC12CCC(CC1)(CC2)c1ccc(cc1)COC(C(=O)O)(C)C
Standard InCHI:	InChI=1S/C20H28O4/c1-18(2,17(21)22)24-14-15-4-6-16(7-5-15)19-8-11-20(23-3,12-9-19)13-10-19/h4-7H,8-14H2,1-3H3,(H,21,22)
Standard InCHIKey:	LJEGXXNBNCFSRE-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4198

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.

Range	Similarity Score Range
0-0.1	155
0.1-0.2	706
0.2-0.3	1500
0.3-0.4	3421
0.4-0.5	7398
0.5-0.6	11291
0.6-0.7	5811
0.7-0.8	598
0.8-0.85	9
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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	0.8547	NPC254233
Intermediate Similarity	0.8462	NPC45794
Intermediate Similarity	0.8362	NPC221275
Intermediate Similarity	0.822	NPC105141
Intermediate Similarity	0.822	NPC242764
Intermediate Similarity	0.822	NPC212891
Intermediate Similarity	0.813	NPC307139
Intermediate Similarity	0.808	NPC5486
Intermediate Similarity	0.8034	NPC265002
Intermediate Similarity	0.8016	NPC472707
Intermediate Similarity	0.7982	NPC472316
Intermediate Similarity	0.7982	NPC475203
Intermediate Similarity	0.7982	NPC474376
Intermediate Similarity	0.7982	NPC472315
Intermediate Similarity	0.7949	NPC234376
Intermediate Similarity	0.7946	NPC154905
Intermediate Similarity	0.7946	NPC60373
Intermediate Similarity	0.7937	NPC253681
Intermediate Similarity	0.7863	NPC95126
Intermediate Similarity	0.7863	NPC475002
Intermediate Similarity	0.7857	NPC470765
Intermediate Similarity	0.784	NPC77691
Intermediate Similarity	0.784	NPC471466
Intermediate Similarity	0.7829	NPC476977
Intermediate Similarity	0.7826	NPC136962
Intermediate Similarity	0.7823	NPC473889
Intermediate Similarity	0.7805	NPC473243
Intermediate Similarity	0.7795	NPC473220
Intermediate Similarity	0.7795	NPC470753
Intermediate Similarity	0.7778	NPC472546
Intermediate Similarity	0.7778	NPC295664
Intermediate Similarity	0.7778	NPC265413
Intermediate Similarity	0.7778	NPC10154
Intermediate Similarity	0.7769	NPC476976
Intermediate Similarity	0.776	NPC273336
Intermediate Similarity	0.776	NPC473871
Intermediate Similarity	0.776	NPC473870
Intermediate Similarity	0.776	NPC182333
Intermediate Similarity	0.7759	NPC277788
Intermediate Similarity	0.775	NPC469509
Intermediate Similarity	0.7719	NPC19856
Intermediate Similarity	0.7717	NPC275576
Intermediate Similarity	0.7712	NPC133308
Intermediate Similarity	0.7698	NPC14141
Intermediate Similarity	0.768	NPC369
Intermediate Similarity	0.768	NPC293831
Intermediate Similarity	0.7672	NPC37115
Intermediate Similarity	0.7669	NPC472551
Intermediate Similarity	0.7669	NPC472545
Intermediate Similarity	0.7661	NPC328485
Intermediate Similarity	0.7656	NPC169913
Intermediate Similarity	0.7652	NPC242913
Intermediate Similarity	0.7652	NPC171831
Intermediate Similarity	0.7652	NPC280616
Intermediate Similarity	0.7647	NPC182869
Intermediate Similarity	0.763	NPC171207
Intermediate Similarity	0.763	NPC275592
Intermediate Similarity	0.763	NPC97667
Intermediate Similarity	0.763	NPC100913
Intermediate Similarity	0.7627	NPC273837
Intermediate Similarity	0.7619	NPC472703
Intermediate Similarity	0.7619	NPC325301
Intermediate Similarity	0.7619	NPC327070
Intermediate Similarity	0.7612	NPC39549
Intermediate Similarity	0.7609	NPC127857
Intermediate Similarity	0.7607	NPC21929
Intermediate Similarity	0.7607	NPC472979
Intermediate Similarity	0.7607	NPC27252
Intermediate Similarity	0.7594	NPC477896
Intermediate Similarity	0.7581	NPC160235
Intermediate Similarity	0.7578	NPC475933
Intermediate Similarity	0.7578	NPC137416
Intermediate Similarity	0.7578	NPC476970
Intermediate Similarity	0.7578	NPC470158
Intermediate Similarity	0.7574	NPC291599
Intermediate Similarity	0.7574	NPC224491
Intermediate Similarity	0.7574	NPC41481
Intermediate Similarity	0.7574	NPC97947
Intermediate Similarity	0.7574	NPC16912
Intermediate Similarity	0.7574	NPC118080
Intermediate Similarity	0.7574	NPC472576
Intermediate Similarity	0.7574	NPC87448
Intermediate Similarity	0.7574	NPC27377
Intermediate Similarity	0.7571	NPC473215
Intermediate Similarity	0.7571	NPC476975
Intermediate Similarity	0.7565	NPC234305
Intermediate Similarity	0.7565	NPC160382
Intermediate Similarity	0.7559	NPC472704
Intermediate Similarity	0.7544	NPC469481
Intermediate Similarity	0.7542	NPC475006
Intermediate Similarity	0.7541	NPC216387
Intermediate Similarity	0.7538	NPC217431
Intermediate Similarity	0.7522	NPC154517
Intermediate Similarity	0.7521	NPC172525
Intermediate Similarity	0.7521	NPC94751
Intermediate Similarity	0.7521	NPC142326
Intermediate Similarity	0.752	NPC183339
Intermediate Similarity	0.752	NPC234337
Intermediate Similarity	0.752	NPC133389
Intermediate Similarity	0.7519	NPC476971
Intermediate Similarity	0.7519	NPC476972
Intermediate Similarity	0.7519	NPC190849
Intermediate Similarity	0.7519	NPC171007
Intermediate Similarity	0.7518	NPC470245
Intermediate Similarity	0.7518	NPC473214
Intermediate Similarity	0.75	NPC132723
Intermediate Similarity	0.75	NPC475651
Intermediate Similarity	0.75	NPC476643
Intermediate Similarity	0.75	NPC76032
Intermediate Similarity	0.75	NPC57607
Intermediate Similarity	0.75	NPC471188
Intermediate Similarity	0.75	NPC90614
Intermediate Similarity	0.75	NPC473860
Intermediate Similarity	0.75	NPC474532
Intermediate Similarity	0.75	NPC85977
Intermediate Similarity	0.75	NPC472547
Intermediate Similarity	0.75	NPC477250
Intermediate Similarity	0.75	NPC304760
Intermediate Similarity	0.7481	NPC471832
Intermediate Similarity	0.748	NPC478058
Intermediate Similarity	0.748	NPC470820
Intermediate Similarity	0.748	NPC12016
Intermediate Similarity	0.7465	NPC306799
Intermediate Similarity	0.7465	NPC51602
Intermediate Similarity	0.7465	NPC101043
Intermediate Similarity	0.7465	NPC471103
Intermediate Similarity	0.7464	NPC91703
Intermediate Similarity	0.7463	NPC477893
Intermediate Similarity	0.7462	NPC115797
Intermediate Similarity	0.7462	NPC51448
Intermediate Similarity	0.7459	NPC473869
Intermediate Similarity	0.7458	NPC472980
Intermediate Similarity	0.7456	NPC80115
Intermediate Similarity	0.7447	NPC81698
Intermediate Similarity	0.7447	NPC250046
Intermediate Similarity	0.7447	NPC60509
Intermediate Similarity	0.7445	NPC213567
Intermediate Similarity	0.7442	NPC9180
Intermediate Similarity	0.7442	NPC100402
Intermediate Similarity	0.744	NPC204784
Intermediate Similarity	0.7438	NPC128368
Intermediate Similarity	0.7436	NPC243601
Intermediate Similarity	0.7431	NPC1793
Intermediate Similarity	0.7431	NPC220893
Intermediate Similarity	0.7424	NPC72915
Intermediate Similarity	0.7422	NPC85511
Intermediate Similarity	0.7422	NPC472373
Intermediate Similarity	0.741	NPC70716
Intermediate Similarity	0.741	NPC472569
Intermediate Similarity	0.741	NPC241951
Intermediate Similarity	0.741	NPC125106
Intermediate Similarity	0.741	NPC475122
Intermediate Similarity	0.741	NPC476974
Intermediate Similarity	0.741	NPC11685
Intermediate Similarity	0.741	NPC95810
Intermediate Similarity	0.741	NPC472573
Intermediate Similarity	0.741	NPC188865
Intermediate Similarity	0.741	NPC57628
Intermediate Similarity	0.741	NPC95265
Intermediate Similarity	0.741	NPC470152
Intermediate Similarity	0.741	NPC163719
Intermediate Similarity	0.741	NPC472570
Intermediate Similarity	0.741	NPC475759
Intermediate Similarity	0.741	NPC25768
Intermediate Similarity	0.7407	NPC89377
Intermediate Similarity	0.7407	NPC472374
Intermediate Similarity	0.7407	NPC472372
Intermediate Similarity	0.7405	NPC93632
Intermediate Similarity	0.7398	NPC473507
Intermediate Similarity	0.7395	NPC472982
Intermediate Similarity	0.7395	NPC469636
Intermediate Similarity	0.7395	NPC64642
Intermediate Similarity	0.7395	NPC149455
Intermediate Similarity	0.7394	NPC7095
Intermediate Similarity	0.7394	NPC198455
Intermediate Similarity	0.7394	NPC165260
Intermediate Similarity	0.7394	NPC112216
Intermediate Similarity	0.7394	NPC161239
Intermediate Similarity	0.7391	NPC34012
Intermediate Similarity	0.7388	NPC474608
Intermediate Similarity	0.7388	NPC329913
Intermediate Similarity	0.7388	NPC48929
Intermediate Similarity	0.7388	NPC203486
Intermediate Similarity	0.7388	NPC126516
Intermediate Similarity	0.7385	NPC472706
Intermediate Similarity	0.7383	NPC58616
Intermediate Similarity	0.7381	NPC243059
Intermediate Similarity	0.7381	NPC280827
Intermediate Similarity	0.7373	NPC477251
Intermediate Similarity	0.7368	NPC209851
Intermediate Similarity	0.7368	NPC469499
Intermediate Similarity	0.7368	NPC108553
Intermediate Similarity	0.7368	NPC135951
Intermediate Similarity	0.7364	NPC471758
Intermediate Similarity	0.736	NPC89324
Intermediate Similarity	0.736	NPC206205
Intermediate Similarity	0.7357	NPC177940
Intermediate Similarity	0.7357	NPC469349
Intermediate Similarity	0.7357	NPC171525
Intermediate Similarity	0.7357	NPC472571

Drug Structure

NPD4198 OpenBabel08211704332D 25 27 0 0 1 0 0 0 0 0999 V2000 -3.7169 -0.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7169 0.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9878 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1188 -2.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 -0.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1188 -0.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 0.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9061 0.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 0.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 1.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1649 1.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3151 1.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8509 -2.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 -1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 -0.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 -0.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7169 -0.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6132 -0.0629 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1309 1.8690 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2169 0.3032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2169 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7169 -1.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 15 2 0 0 0 0 5 7 2 0 0 0 0 5 15 1 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 20 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 20 23 1 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008385
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	332.20
ALogP	0.4593
MLogP	3.22
XLogP	4.619
HDA	4
HBD	1
Rotatable Bonds	10
TPSA	55.76
RO5 Violation	0