NPASS drugs

Drug Information

Drug ID:	NPD9416
Drug Name:	Taribavirin Hydrochloride
Molecular Formula:	C8H13N5O4.ClH
Canonical SMILES:	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(n1)C(=N)N.Cl
Standard InCHI:	InChI=1S/C8H13N5O4.ClH/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8;/h2-5,8,14-16H,1H2,(H3,9,10);1H/t3-,4-,5-,8-;/m1./s1
Standard InCHIKey:	PIGYMBULXKLTCJ-UHSSARMYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9416

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	478
0.1-0.2	21028
0.2-0.3	8207
0.3-0.4	886
0.4-0.5	182
0.5-0.6	66
0.6-0.7	43
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
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
Remote Similarity	0.6767	NPC61198
Remote Similarity	0.6767	NPC320818
Remote Similarity	0.6692	NPC262926
Remote Similarity	0.6544	NPC30326
Remote Similarity	0.6493	NPC319221
Remote Similarity	0.6429	NPC251233
Remote Similarity	0.6429	NPC211820
Remote Similarity	0.6418	NPC324009
Remote Similarity	0.6403	NPC186619
Remote Similarity	0.6383	NPC177169
Remote Similarity	0.6383	NPC107374
Remote Similarity	0.6383	NPC274384
Remote Similarity	0.6383	NPC89147
Remote Similarity	0.6383	NPC21448
Remote Similarity	0.6383	NPC156461
Remote Similarity	0.6338	NPC189068
Remote Similarity	0.6338	NPC164665
Remote Similarity	0.6338	NPC64705
Remote Similarity	0.6338	NPC232408
Remote Similarity	0.6312	NPC318590
Remote Similarity	0.6294	NPC219313
Remote Similarity	0.6294	NPC269827
Remote Similarity	0.6294	NPC309832
Remote Similarity	0.6268	NPC317746
Remote Similarity	0.6241	NPC315642
Remote Similarity	0.6241	NPC229974
Remote Similarity	0.6241	NPC74306
Remote Similarity	0.6225	NPC321393
Remote Similarity	0.6122	NPC211025
Remote Similarity	0.6122	NPC185991
Remote Similarity	0.6122	NPC85689
Remote Similarity	0.6099	NPC209525
Remote Similarity	0.6099	NPC161659
Remote Similarity	0.6081	NPC472816
Remote Similarity	0.6081	NPC321052
Remote Similarity	0.6081	NPC321814
Remote Similarity	0.6054	NPC326694
Remote Similarity	0.604	NPC130586
Remote Similarity	0.604	NPC164952
Remote Similarity	0.604	NPC302778
Remote Similarity	0.604	NPC212551
Remote Similarity	0.6014	NPC314152
Remote Similarity	0.6	NPC174802
Remote Similarity	0.5986	NPC317821
Remote Similarity	0.596	NPC224076
Remote Similarity	0.5921	NPC239737
Remote Similarity	0.5921	NPC316618
Remote Similarity	0.5921	NPC226245
Remote Similarity	0.5918	NPC121222
Remote Similarity	0.5867	NPC207633
Remote Similarity	0.58	NPC161224
Remote Similarity	0.5769	NPC14590
Remote Similarity	0.5758	NPC327579
Remote Similarity	0.5733	NPC150853
Remote Similarity	0.5732	NPC323091
Remote Similarity	0.5714	NPC311197
Remote Similarity	0.5714	NPC313754
Remote Similarity	0.5714	NPC54320
Remote Similarity	0.5702	NPC62927
Remote Similarity	0.5702	NPC190334
Remote Similarity	0.5694	NPC129756
Remote Similarity	0.5667	NPC136349
Remote Similarity	0.566	NPC315806
Remote Similarity	0.5652	NPC328806
Remote Similarity	0.5649	NPC52238

Drug Structure

NPD9416 OpenBabel08211713352D 24 24 0 0 1 0 0 0 0 0999 V2000 7.7185 -3.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -4.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8050 -3.7851 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5971 -4.7633 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6026 -4.8678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1473 -2.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 -2.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 -3.9543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4563 -1.2431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -2.4021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6085 -3.9155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8109 -2.8328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 -3.7464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5275 -3.9662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2662 -5.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1026 -5.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 -3.2851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2517 -3.7110 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4344 -1.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.6590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4411 -3.5595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2444 -5.2985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1026 -5.7338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 11 2 0 0 0 0 2 13 1 0 0 0 0 3 1 1 6 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 1 0 0 0 5 8 1 0 0 0 0 5 16 1 1 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 6 0 0 0 8 17 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 12 13 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	243.10
ALogP	-2.0058
MLogP	1.35
XLogP	-2.321
HDA	9
HBD	5
Rotatable Bonds	7
TPSA	150.5
RO5 Violation	0