NPASS drugs

Drug Information

Drug ID:	NPD1481
Drug Name:	Tiratricol
Molecular Formula:	C14H9I3O4
Canonical SMILES:	OC(=O)Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O
Standard InCHI:	InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)
Standard InCHIKey:	UOWZUVNAGUAEQC-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1481

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	218
0.1-0.2	1158
0.2-0.3	3005
0.3-0.4	8072
0.4-0.5	4902
0.5-0.6	3351
0.6-0.7	8236
0.7-0.8	1912
0.8-0.85	25
0.85-0.9	11
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	0.8974	NPC51345
High Similarity	0.8702	NPC318984
High Similarity	0.8702	NPC259800
High Similarity	0.8702	NPC318028
High Similarity	0.8702	NPC282087
High Similarity	0.8702	NPC328137
High Similarity	0.8702	NPC317741
High Similarity	0.8702	NPC241086
High Similarity	0.8678	NPC264976
High Similarity	0.8561	NPC326860
High Similarity	0.8561	NPC197239
Intermediate Similarity	0.8462	NPC234639
Intermediate Similarity	0.8321	NPC307289
Intermediate Similarity	0.8305	NPC259554
Intermediate Similarity	0.8293	NPC471033
Intermediate Similarity	0.8293	NPC311091
Intermediate Similarity	0.8279	NPC128249
Intermediate Similarity	0.8268	NPC89630
Intermediate Similarity	0.8231	NPC241354
Intermediate Similarity	0.8205	NPC1065
Intermediate Similarity	0.8197	NPC296526
Intermediate Similarity	0.8182	NPC109241
Intermediate Similarity	0.8154	NPC2596
Intermediate Similarity	0.813	NPC19290
Intermediate Similarity	0.8099	NPC17693
Intermediate Similarity	0.8087	NPC52472
Intermediate Similarity	0.8074	NPC223616
Intermediate Similarity	0.8062	NPC88403
Intermediate Similarity	0.8017	NPC266932
Intermediate Similarity	0.8017	NPC233238
Intermediate Similarity	0.8016	NPC474874
Intermediate Similarity	0.8	NPC293424
Intermediate Similarity	0.8	NPC475236
Intermediate Similarity	0.8	NPC245561
Intermediate Similarity	0.8	NPC79543
Intermediate Similarity	0.8	NPC474476
Intermediate Similarity	0.797	NPC141549
Intermediate Similarity	0.7969	NPC69403
Intermediate Similarity	0.7969	NPC291189
Intermediate Similarity	0.7966	NPC13495
Intermediate Similarity	0.7953	NPC318357
Intermediate Similarity	0.7939	NPC22783
Intermediate Similarity	0.7923	NPC4164
Intermediate Similarity	0.7923	NPC3221
Intermediate Similarity	0.7907	NPC473942
Intermediate Similarity	0.7895	NPC7569
Intermediate Similarity	0.7895	NPC278787
Intermediate Similarity	0.7891	NPC177291
Intermediate Similarity	0.7891	NPC194416
Intermediate Similarity	0.7881	NPC38209
Intermediate Similarity	0.7879	NPC226661
Intermediate Similarity	0.7863	NPC307425
Intermediate Similarity	0.7857	NPC205502
Intermediate Similarity	0.7846	NPC221798
Intermediate Similarity	0.7846	NPC111088
Intermediate Similarity	0.7846	NPC474237
Intermediate Similarity	0.7846	NPC193805
Intermediate Similarity	0.7842	NPC183642
Intermediate Similarity	0.7842	NPC310370
Intermediate Similarity	0.784	NPC163398
Intermediate Similarity	0.784	NPC470860
Intermediate Similarity	0.7829	NPC311219
Intermediate Similarity	0.7823	NPC235250
Intermediate Similarity	0.782	NPC238309
Intermediate Similarity	0.782	NPC473019
Intermediate Similarity	0.7815	NPC473855
Intermediate Similarity	0.7803	NPC142087
Intermediate Similarity	0.7803	NPC95034
Intermediate Similarity	0.7797	NPC298224
Intermediate Similarity	0.7797	NPC13426
Intermediate Similarity	0.7795	NPC61779
Intermediate Similarity	0.7787	NPC183700
Intermediate Similarity	0.7786	NPC168259
Intermediate Similarity	0.7786	NPC280767
Intermediate Similarity	0.7778	NPC107101
Intermediate Similarity	0.7778	NPC240664
Intermediate Similarity	0.7778	NPC113006
Intermediate Similarity	0.777	NPC79372
Intermediate Similarity	0.7769	NPC206341
Intermediate Similarity	0.7769	NPC93730
Intermediate Similarity	0.7769	NPC31274
Intermediate Similarity	0.7761	NPC475102
Intermediate Similarity	0.7761	NPC2989
Intermediate Similarity	0.7761	NPC109778
Intermediate Similarity	0.776	NPC322358
Intermediate Similarity	0.776	NPC301321
Intermediate Similarity	0.775	NPC70843
Intermediate Similarity	0.775	NPC113457
Intermediate Similarity	0.775	NPC188677
Intermediate Similarity	0.7744	NPC2401
Intermediate Similarity	0.7744	NPC201419
Intermediate Similarity	0.7737	NPC248872
Intermediate Similarity	0.7737	NPC475029
Intermediate Similarity	0.7737	NPC476018
Intermediate Similarity	0.7737	NPC475011
Intermediate Similarity	0.7734	NPC14177
Intermediate Similarity	0.7731	NPC8931
Intermediate Similarity	0.7731	NPC261573
Intermediate Similarity	0.7731	NPC283546
Intermediate Similarity	0.7731	NPC120693
Intermediate Similarity	0.7721	NPC287533
Intermediate Similarity	0.7714	NPC170812
Intermediate Similarity	0.7714	NPC326065
Intermediate Similarity	0.771	NPC288945
Intermediate Similarity	0.771	NPC229113
Intermediate Similarity	0.7698	NPC33717
Intermediate Similarity	0.7692	NPC307039
Intermediate Similarity	0.7692	NPC302211
Intermediate Similarity	0.7692	NPC280869
Intermediate Similarity	0.7669	NPC281020
Intermediate Similarity	0.7669	NPC71525
Intermediate Similarity	0.7667	NPC127676
Intermediate Similarity	0.7664	NPC78540
Intermediate Similarity	0.7664	NPC176814
Intermediate Similarity	0.7664	NPC68779
Intermediate Similarity	0.7664	NPC4982
Intermediate Similarity	0.7664	NPC213216
Intermediate Similarity	0.7664	NPC274121
Intermediate Similarity	0.7664	NPC50898
Intermediate Similarity	0.7664	NPC5310
Intermediate Similarity	0.7664	NPC300776
Intermediate Similarity	0.766	NPC65833
Intermediate Similarity	0.7652	NPC53305
Intermediate Similarity	0.7652	NPC257589
Intermediate Similarity	0.7643	NPC71903
Intermediate Similarity	0.7642	NPC231251
Intermediate Similarity	0.7642	NPC25067
Intermediate Similarity	0.7642	NPC141068
Intermediate Similarity	0.7642	NPC21162
Intermediate Similarity	0.7642	NPC88868
Intermediate Similarity	0.7638	NPC45104
Intermediate Similarity	0.7634	NPC248786
Intermediate Similarity	0.7634	NPC14141
Intermediate Similarity	0.763	NPC86774
Intermediate Similarity	0.763	NPC12694
Intermediate Similarity	0.763	NPC327457
Intermediate Similarity	0.7626	NPC187432
Intermediate Similarity	0.7626	NPC116775
Intermediate Similarity	0.7626	NPC216361
Intermediate Similarity	0.7626	NPC256042
Intermediate Similarity	0.7626	NPC281917
Intermediate Similarity	0.7623	NPC291837
Intermediate Similarity	0.7623	NPC75440
Intermediate Similarity	0.7622	NPC295696
Intermediate Similarity	0.7622	NPC470216
Intermediate Similarity	0.7622	NPC71739
Intermediate Similarity	0.7615	NPC52247
Intermediate Similarity	0.7615	NPC187868
Intermediate Similarity	0.7609	NPC172262
Intermediate Similarity	0.7609	NPC113295
Intermediate Similarity	0.7607	NPC260000
Intermediate Similarity	0.7603	NPC69332
Intermediate Similarity	0.7603	NPC29989
Intermediate Similarity	0.7603	NPC95178
Intermediate Similarity	0.7597	NPC233282
Intermediate Similarity	0.7597	NPC31314
Intermediate Similarity	0.7597	NPC193193
Intermediate Similarity	0.7594	NPC127937
Intermediate Similarity	0.7594	NPC84076
Intermediate Similarity	0.7594	NPC92207
Intermediate Similarity	0.7594	NPC90128
Intermediate Similarity	0.7594	NPC303680
Intermediate Similarity	0.7591	NPC128216
Intermediate Similarity	0.7589	NPC254994
Intermediate Similarity	0.7586	NPC139839
Intermediate Similarity	0.7583	NPC108875
Intermediate Similarity	0.7583	NPC2518
Intermediate Similarity	0.7583	NPC38079
Intermediate Similarity	0.7583	NPC12987
Intermediate Similarity	0.7583	NPC474603
Intermediate Similarity	0.7583	NPC109637
Intermediate Similarity	0.7578	NPC27633
Intermediate Similarity	0.7578	NPC32298
Intermediate Similarity	0.7578	NPC94298
Intermediate Similarity	0.7576	NPC140521
Intermediate Similarity	0.7576	NPC107846
Intermediate Similarity	0.7574	NPC250727
Intermediate Similarity	0.7574	NPC104854
Intermediate Similarity	0.7574	NPC258073
Intermediate Similarity	0.7574	NPC137264
Intermediate Similarity	0.7571	NPC73078
Intermediate Similarity	0.7571	NPC221046
Intermediate Similarity	0.7571	NPC476025
Intermediate Similarity	0.7571	NPC327612
Intermediate Similarity	0.7571	NPC319870
Intermediate Similarity	0.7571	NPC474943
Intermediate Similarity	0.7571	NPC475005
Intermediate Similarity	0.7571	NPC475028
Intermediate Similarity	0.7571	NPC265335
Intermediate Similarity	0.7571	NPC148738
Intermediate Similarity	0.7571	NPC332594
Intermediate Similarity	0.7571	NPC299379
Intermediate Similarity	0.7571	NPC284409
Intermediate Similarity	0.7569	NPC262282
Intermediate Similarity	0.7569	NPC131766
Intermediate Similarity	0.7561	NPC88141
Intermediate Similarity	0.7561	NPC326187
Intermediate Similarity	0.7559	NPC131192
Intermediate Similarity	0.7557	NPC46634
Intermediate Similarity	0.7556	NPC214246

Drug Structure

NPD1481 OpenBabel08211700192D 23 24 0 0 0 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 3 7 2 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 8 21 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018046
DrugBank	DB03604
ChEMBL	CHEMBL41632
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5803
ChEBI
CAS Number	51-24-1

Drug Properties

Molecular Weight	621.76
ALogP	3.4409
MLogP	2.23
XLogP	4.852
HDA	2
HBD	2
Rotatable Bonds	9
TPSA	66.76
RO5 Violation	0