NPASS drugs

Drug Information

Drug ID:	NPD280
Drug Name:	Telbivudine
Molecular Formula:	C10H14N2O5
Canonical SMILES:	OC[C@@H]1O[C@@H](C[C@H]1O)n1cc(C)c(nc1=O)O
Standard InCHI:	InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m1/s1
Standard InCHIKey:	IQFYYKKMVGJFEH-CSMHCCOUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD280

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	41
0.1-0.2	2013
0.2-0.3	20808
0.3-0.4	7090
0.4-0.5	823
0.5-0.6	68
0.6-0.7	20
0.7-0.8	12
0.8-0.85	4
0.85-0.9	5
0.9-0.95	2
0.95-1	4

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC112842
High Similarity	1.0	NPC71339
High Similarity	0.9625	NPC210456
High Similarity	0.9625	NPC163352
High Similarity	0.939	NPC171116
High Similarity	0.9167	NPC327344
High Similarity	0.8953	NPC318166
High Similarity	0.8953	NPC324516
High Similarity	0.8889	NPC106780
High Similarity	0.8571	NPC89051

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Drug Structure

External Identifiers

TTD	DAP000698
DrugBank	DB01265
ChEMBL	CHEMBL374731
IUPHAR/BPS
PharmaGKB	PA164760861
KEGG Drug
PubChem CID	159269
ChEBI	63624
CAS Number	3424-98-4

Drug Properties

Molecular Weight	242.09
ALogP	-1.7707
MLogP	1.79
XLogP	-1
HDA	7
HBD	3
Rotatable Bonds	6
TPSA	102.59
RO5 Violation	0