NPASS drugs

Drug Information

Drug ID:	NPD775
Drug Name:	Entecavir
Molecular Formula:	C12H15N5O3
Canonical SMILES:	OC[C@@H]1[C@@H](O)C[C@@H](C1=C)n1cnc2c1[nH]c(=N)nc2O
Standard InCHI:	"InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1"
Standard InCHIKey:	QDGZDCVAUDNJFG-FXQIFTODSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD775

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	165873
0.1-0.2	45772
0.2-0.3	59
0.3-0.4	25
0.4-0.5	10
0.5-0.6	1
0.6-0.7	0
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.5152	NPC262926

Drug Structure

NPD775 OpenBabel08201723412D 25 27 0 0 1 0 0 0 0 0999 V2000 -3.3601 -0.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1965 2.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5237 -0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8601 0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8546 0.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4533 1.4612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0625 1.6303 0.0000 C 0 0 1 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 -1.7321 1.0000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 2.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5019 0.1170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9761 2.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1710 -0.6262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0806 3.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 8 1 0 0 0 0 3 18 1 0 0 0 0 4 14 2 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 3 1 6 0 0 0 6 8 1 0 0 0 0 7 2 1 6 0 0 0 7 17 1 0 0 0 0 8 19 1 1 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 16 2 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 21 1 0 0 0 0 15 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000697
DrugBank	DB00442
ChEMBL	CHEMBL713
IUPHAR/BPS
PharmaGKB	PA164784025
KEGG Drug	D04008
PubChem CID	16052026
ChEBI	473990
CAS Number	142217-69-4

Drug Properties

Molecular Weight	277.12
ALogP	-1.7648
MLogP	1.9
XLogP	-0.794
HDA	8
HBD	5
Rotatable Bonds	5
TPSA	126.75
RO5 Violation	0