NPASS drugs

Drug Information

Drug ID:	NPD969
Drug Name:	Zilascorb (2H)
Molecular Formula:	C13H12O6
Canonical SMILES:	O=C1O[C@@H](C(=C1O)O)[C@@H]1COC(O1)([2H])c1ccccc1
Standard InCHI:	InChI=1S/C13H12O6/c14-9-10(15)12(16)19-11(9)8-6-17-13(18-8)7-4-2-1-3-5-7/h1-5,8,11,13-15H,6H2/t8-,11+,13?/m0/s1/i13D
Standard InCHIKey:	SWTGJCNCBUCXSS-GUFVNPKRSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD969

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	148
0.1-0.2	750
0.2-0.3	2156
0.3-0.4	6169
0.4-0.5	8124
0.5-0.6	9655
0.6-0.7	3600
0.7-0.8	269
0.8-0.85	17
0.85-0.9	1
0.9-0.95	1
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	0.9074	NPC185840
High Similarity	0.8598	NPC148060
Intermediate Similarity	0.8364	NPC277788
Intermediate Similarity	0.8333	NPC82426
Intermediate Similarity	0.8333	NPC91820
Intermediate Similarity	0.8305	NPC229600
Intermediate Similarity	0.8182	NPC152384
Intermediate Similarity	0.8182	NPC37714
Intermediate Similarity	0.8142	NPC43584
Intermediate Similarity	0.8142	NPC264784
Intermediate Similarity	0.8108	NPC474376
Intermediate Similarity	0.8108	NPC37115
Intermediate Similarity	0.8108	NPC472316
Intermediate Similarity	0.8108	NPC472315
Intermediate Similarity	0.8108	NPC475203
Intermediate Similarity	0.8091	NPC280616
Intermediate Similarity	0.8091	NPC171831
Intermediate Similarity	0.8091	NPC242913
Intermediate Similarity	0.8	NPC234305
Intermediate Similarity	0.7965	NPC184633
Intermediate Similarity	0.7946	NPC136962
Intermediate Similarity	0.7913	NPC474314
Intermediate Similarity	0.7895	NPC474148
Intermediate Similarity	0.7895	NPC276061
Intermediate Similarity	0.7845	NPC265002
Intermediate Similarity	0.7826	NPC30563
Intermediate Similarity	0.7797	NPC216387
Intermediate Similarity	0.7787	NPC11724
Intermediate Similarity	0.7778	NPC301857
Intermediate Similarity	0.7768	NPC85977
Intermediate Similarity	0.7759	NPC234376
Intermediate Similarity	0.7759	NPC470825
Intermediate Similarity	0.7742	NPC57607
Intermediate Similarity	0.7727	NPC98911
Intermediate Similarity	0.7727	NPC472318
Intermediate Similarity	0.7724	NPC52097
Intermediate Similarity	0.7712	NPC469509
Intermediate Similarity	0.7705	NPC476872
Intermediate Similarity	0.7698	NPC156692
Intermediate Similarity	0.7698	NPC173150
Intermediate Similarity	0.7698	NPC471882
Intermediate Similarity	0.7698	NPC45224
Intermediate Similarity	0.7698	NPC35288
Intermediate Similarity	0.7698	NPC471881
Intermediate Similarity	0.7656	NPC17567
Intermediate Similarity	0.7652	NPC474364
Intermediate Similarity	0.7638	NPC225307
Intermediate Similarity	0.7638	NPC146540
Intermediate Similarity	0.7627	NPC474641
Intermediate Similarity	0.7627	NPC120217
Intermediate Similarity	0.7619	NPC304760
Intermediate Similarity	0.7619	NPC61181
Intermediate Similarity	0.7619	NPC114096
Intermediate Similarity	0.7597	NPC478255
Intermediate Similarity	0.7583	NPC175771
Intermediate Similarity	0.7578	NPC253595
Intermediate Similarity	0.7559	NPC288416
Intermediate Similarity	0.7559	NPC103533
Intermediate Similarity	0.7559	NPC148026
Intermediate Similarity	0.7547	NPC173443
Intermediate Similarity	0.7544	NPC472919
Intermediate Similarity	0.754	NPC83218
Intermediate Similarity	0.754	NPC126991
Intermediate Similarity	0.7522	NPC160382
Intermediate Similarity	0.75	NPC58616
Intermediate Similarity	0.748	NPC471157
Intermediate Similarity	0.748	NPC252114
Intermediate Similarity	0.7479	NPC172525
Intermediate Similarity	0.7479	NPC87069
Intermediate Similarity	0.7479	NPC237366
Intermediate Similarity	0.7479	NPC474363
Intermediate Similarity	0.7477	NPC262826
Intermediate Similarity	0.7462	NPC281798
Intermediate Similarity	0.7462	NPC219677
Intermediate Similarity	0.7462	NPC246869
Intermediate Similarity	0.7462	NPC138777
Intermediate Similarity	0.7462	NPC225384
Intermediate Similarity	0.746	NPC145287
Intermediate Similarity	0.7458	NPC158282
Intermediate Similarity	0.7456	NPC47286
Intermediate Similarity	0.7455	NPC30361
Intermediate Similarity	0.7442	NPC295970
Intermediate Similarity	0.7424	NPC211164
Intermediate Similarity	0.7422	NPC106677
Intermediate Similarity	0.7417	NPC313193
Intermediate Similarity	0.7414	NPC156648
Intermediate Similarity	0.7407	NPC119631
Intermediate Similarity	0.7407	NPC472319
Intermediate Similarity	0.7405	NPC473924
Intermediate Similarity	0.7402	NPC476033
Intermediate Similarity	0.7395	NPC474176
Intermediate Similarity	0.7385	NPC289415
Intermediate Similarity	0.7385	NPC319995
Intermediate Similarity	0.7377	NPC122245
Intermediate Similarity	0.7377	NPC65791
Intermediate Similarity	0.7377	NPC266389
Intermediate Similarity	0.7377	NPC216605
Intermediate Similarity	0.7373	NPC477247
Intermediate Similarity	0.7368	NPC469527
Intermediate Similarity	0.7364	NPC232880
Intermediate Similarity	0.736	NPC193484
Intermediate Similarity	0.7358	NPC89377
Intermediate Similarity	0.7355	NPC210531
Intermediate Similarity	0.735	NPC281604
Intermediate Similarity	0.7348	NPC114116
Intermediate Similarity	0.7348	NPC254398
Intermediate Similarity	0.7348	NPC28637
Intermediate Similarity	0.7344	NPC276047
Intermediate Similarity	0.7344	NPC267733
Intermediate Similarity	0.7328	NPC254819
Intermediate Similarity	0.7328	NPC235294
Intermediate Similarity	0.7328	NPC46137
Intermediate Similarity	0.7323	NPC246166
Intermediate Similarity	0.7321	NPC210529
Intermediate Similarity	0.7321	NPC175852
Intermediate Similarity	0.7321	NPC160548
Intermediate Similarity	0.7308	NPC477294
Intermediate Similarity	0.7308	NPC229784
Intermediate Similarity	0.7308	NPC477293
Intermediate Similarity	0.7293	NPC471883
Intermediate Similarity	0.7287	NPC175333
Intermediate Similarity	0.7287	NPC476873
Intermediate Similarity	0.7281	NPC154905
Intermediate Similarity	0.7281	NPC60373
Intermediate Similarity	0.728	NPC269242
Intermediate Similarity	0.728	NPC198734
Intermediate Similarity	0.728	NPC469412
Intermediate Similarity	0.7273	NPC157338
Intermediate Similarity	0.7273	NPC23453
Intermediate Similarity	0.7273	NPC29607
Intermediate Similarity	0.7266	NPC79608
Intermediate Similarity	0.7266	NPC470510
Intermediate Similarity	0.7266	NPC85830
Intermediate Similarity	0.7265	NPC472314
Intermediate Similarity	0.7265	NPC475465
Intermediate Similarity	0.7258	NPC57501
Intermediate Similarity	0.7258	NPC14950
Intermediate Similarity	0.725	NPC161611
Intermediate Similarity	0.7244	NPC471466
Intermediate Similarity	0.7244	NPC477152
Intermediate Similarity	0.7226	NPC215512
Intermediate Similarity	0.7226	NPC476442
Intermediate Similarity	0.7222	NPC226712
Intermediate Similarity	0.7222	NPC220893
Intermediate Similarity	0.7218	NPC38420
Intermediate Similarity	0.7218	NPC136608
Intermediate Similarity	0.7217	NPC304638
Intermediate Similarity	0.7209	NPC147192
Intermediate Similarity	0.7206	NPC171134
Intermediate Similarity	0.7206	NPC328273
Intermediate Similarity	0.7206	NPC321638
Intermediate Similarity	0.7206	NPC226005
Intermediate Similarity	0.7206	NPC321184
Intermediate Similarity	0.7203	NPC469511
Intermediate Similarity	0.7203	NPC206341
Intermediate Similarity	0.72	NPC60589
Intermediate Similarity	0.72	NPC282409
Intermediate Similarity	0.72	NPC469702
Intermediate Similarity	0.72	NPC469708
Intermediate Similarity	0.7196	NPC169050
Intermediate Similarity	0.7196	NPC286608
Intermediate Similarity	0.7188	NPC287429
Intermediate Similarity	0.7185	NPC166180
Intermediate Similarity	0.7185	NPC103409
Intermediate Similarity	0.7185	NPC470572
Intermediate Similarity	0.7185	NPC471345
Intermediate Similarity	0.7185	NPC471872
Intermediate Similarity	0.7185	NPC154485
Intermediate Similarity	0.7176	NPC27712
Intermediate Similarity	0.7168	NPC154517
Intermediate Similarity	0.7168	NPC135951
Intermediate Similarity	0.7165	NPC132518
Intermediate Similarity	0.7165	NPC140561
Intermediate Similarity	0.7165	NPC476142
Intermediate Similarity	0.7165	NPC141970
Intermediate Similarity	0.7165	NPC477151
Intermediate Similarity	0.7164	NPC287597
Intermediate Similarity	0.7164	NPC34293
Intermediate Similarity	0.7164	NPC886
Intermediate Similarity	0.7155	NPC269644
Intermediate Similarity	0.7154	NPC231627
Intermediate Similarity	0.7154	NPC472707
Intermediate Similarity	0.7154	NPC148055
Intermediate Similarity	0.7143	NPC79543
Intermediate Similarity	0.7143	NPC469548
Intermediate Similarity	0.7143	NPC476445
Intermediate Similarity	0.7143	NPC476448
Intermediate Similarity	0.7143	NPC473285
Intermediate Similarity	0.7143	NPC269421
Intermediate Similarity	0.7132	NPC475195
Intermediate Similarity	0.7132	NPC78363
Intermediate Similarity	0.7132	NPC132921
Intermediate Similarity	0.7132	NPC123704
Intermediate Similarity	0.7131	NPC217472
Intermediate Similarity	0.7122	NPC242756
Intermediate Similarity	0.7122	NPC40305
Intermediate Similarity	0.7122	NPC478250
Intermediate Similarity	0.712	NPC38181
Intermediate Similarity	0.712	NPC20230
Intermediate Similarity	0.7111	NPC185778

Drug Structure

NPD969 OpenBabel08201723592D 22 24 0 0 1 0 0 0 0 0999 V2000 3.1859 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7111 -0.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2989 0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 0.2788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7111 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0201 -0.9813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2989 0.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0201 2.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 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 -1.7601 1.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -0.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9983 -1.1892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7989 1.6448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 7 2 0 0 0 0 5 7 1 0 0 0 0 6 17 1 0 0 0 0 7 13 1 0 0 0 0 8 6 1 1 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 9 1 6 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 M ISO 1 20 2 M END $$$$

External Identifiers

TTD	DIB006517
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	264.06
ALogP	-1.0147
MLogP	2.23
XLogP	3.303
HDA	6
HBD	2
Rotatable Bonds	4
TPSA	85.22
RO5 Violation	0