NPASS drugs

Drug Information

Drug ID:	NPD9551
Drug Name:	Tipiracil
Molecular Formula:	C9H11ClN4O2
Canonical SMILES:	Oc1nc(CN2CCCC2=N)c(c(n1)O)Cl
Standard InCHI:	InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)
Standard InCHIKey:	QQHMKNYGKVVGCZ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9551

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	661
0.1-0.2	22943
0.2-0.3	4208
0.3-0.4	2391
0.4-0.5	522
0.5-0.6	155
0.6-0.7	9
0.7-0.8	1
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
Intermediate Similarity	0.7239	NPC248627
Remote Similarity	0.6389	NPC139776
Remote Similarity	0.6267	NPC287876
Remote Similarity	0.6259	NPC248007
Remote Similarity	0.6242	NPC260919
Remote Similarity	0.6233	NPC5707
Remote Similarity	0.62	NPC14330
Remote Similarity	0.6196	NPC118135
Remote Similarity	0.6196	NPC314440
Remote Similarity	0.6014	NPC476564
Remote Similarity	0.5989	NPC208751
Remote Similarity	0.5988	NPC52238
Remote Similarity	0.5987	NPC62151
Remote Similarity	0.5974	NPC57279
Remote Similarity	0.5952	NPC54320
Remote Similarity	0.5952	NPC313754
Remote Similarity	0.5952	NPC311197
Remote Similarity	0.5948	NPC246193
Remote Similarity	0.5938	NPC314152
Remote Similarity	0.5924	NPC314646
Remote Similarity	0.5887	NPC27699
Remote Similarity	0.5886	NPC33996
Remote Similarity	0.587	NPC75844
Remote Similarity	0.587	NPC476561
Remote Similarity	0.5857	NPC163105
Remote Similarity	0.5813	NPC161659
Remote Similarity	0.5813	NPC209525
Remote Similarity	0.5813	NPC317821
Remote Similarity	0.5793	NPC269827
Remote Similarity	0.5786	NPC476562
Remote Similarity	0.5784	NPC472289
Remote Similarity	0.5783	NPC150853
Remote Similarity	0.575	NPC129756
Remote Similarity	0.5739	NPC278874
Remote Similarity	0.5732	NPC164665
Remote Similarity	0.5714	NPC261595
Remote Similarity	0.5714	NPC477891
Remote Similarity	0.5694	NPC329046
Remote Similarity	0.5694	NPC312187
Remote Similarity	0.5694	NPC4837
Remote Similarity	0.569	NPC224632
Remote Similarity	0.5685	NPC327613
Remote Similarity	0.5682	NPC324033
Remote Similarity	0.5682	NPC321458
Remote Similarity	0.5674	NPC105758
Remote Similarity	0.5674	NPC476686
Remote Similarity	0.5674	NPC476688
Remote Similarity	0.5671	NPC107374
Remote Similarity	0.5671	NPC156461
Remote Similarity	0.5671	NPC21448
Remote Similarity	0.5644	NPC229974
Remote Similarity	0.5642	NPC208060
Remote Similarity	0.5641	NPC104011
Remote Similarity	0.5636	NPC189068
Remote Similarity	0.5618	NPC222174
Remote Similarity	0.5618	NPC164664
Remote Similarity	0.5602	NPC309832
Remote Similarity	0.5602	NPC219313

Drug Structure

External Identifiers

TTD
DrugBank	DB02631
ChEMBL
IUPHAR/BPS	8696
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	242.06
ALogP	-0.8829
MLogP	1.68
XLogP	0.537
HDA	4
HBD	3
Rotatable Bonds	5
TPSA	93.33
RO5 Violation	0