NPASS drugs

Drug Information

Drug ID:	NPD8571
Drug Name:	Uracil
Molecular Formula:	C4H4N2O2
Canonical SMILES:	Oc1ccnc(n1)O
Standard InCHI:	InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
Standard InCHIKey:	ISAKRJDGNUQOIC-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8571

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	1975
0.1-0.2	23032
0.2-0.3	3671
0.3-0.4	1746
0.4-0.5	367
0.5-0.6	81
0.6-0.7	10
0.7-0.8	3
0.8-0.85	1
0.85-0.9	3
0.9-0.95	0
0.95-1	1

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	1.0	NPC27699
High Similarity	0.8922	NPC75844
High Similarity	0.8846	NPC163105
High Similarity	0.8519	NPC329046
Intermediate Similarity	0.81	NPC326364
Intermediate Similarity	0.7818	NPC222061
Intermediate Similarity	0.757	NPC476128
Intermediate Similarity	0.7373	NPC248627
Remote Similarity	0.6947	NPC321929
Remote Similarity	0.6512	NPC248007
Remote Similarity	0.6349	NPC240084
Remote Similarity	0.6279	NPC139776
Remote Similarity	0.6269	NPC287876
Remote Similarity	0.6194	NPC14330
Remote Similarity	0.6127	NPC260919
Remote Similarity	0.6094	NPC68938
Remote Similarity	0.6063	NPC63433
Remote Similarity	0.6013	NPC321393
Remote Similarity	0.5849	NPC164664
Remote Similarity	0.582	NPC273327
Remote Similarity	0.5746	NPC5707
Remote Similarity	0.574	NPC472289
Remote Similarity	0.5658	NPC207633
Remote Similarity	0.5625	NPC312187
Remote Similarity	0.5625	NPC4837
Remote Similarity	0.5615	NPC327613
Remote Similarity	0.5612	NPC151489
Remote Similarity	0.5603	NPC57279
Remote Similarity	0.56	NPC476564

Drug Structure

External Identifiers

TTD
DrugBank	DB03419
ChEMBL	CHEMBL566
IUPHAR/BPS
PharmaGKB
KEGG Drug	D00027
PubChem CID
ChEBI	17568
CAS Number	66-22-8

Drug Properties

Molecular Weight	112.03
ALogP	-0.9206
MLogP	1.46
XLogP	-0.462
HDA	2
HBD	2
Rotatable Bonds	2
TPSA	66.24
RO5 Violation	0