NPASS drugs

Drug Information

Drug ID:	NPD51
Drug Name:	Ferrous Glycine Sulfate
Molecular Formula:	2C2H5NO2.Fe.H2O4S
Canonical SMILES:	OS(=O)(=O)O.[O-]C(=O)CN.[O-]C(=O)CN.[Fe+2]
Standard InCHI:	InChI=1S/2C2H5NO2.Fe.H2O4S/c23-1-2(4)5;;1-5(2,3)4/h21,3H2,(H,4,5);;(H2,1,2,3,4)/q;;+2;/p-2
Standard InCHIKey:	YJYOLOWXCPIBSY-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD51

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	13554
0.1-0.2	15377
0.2-0.3	1370
0.3-0.4	349
0.4-0.5	138
0.5-0.6	71
0.6-0.7	23
0.7-0.8	7
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9231	NPC126681
Intermediate Similarity	0.75	NPC134570
Intermediate Similarity	0.7273	NPC272614
Intermediate Similarity	0.7273	NPC21290
Intermediate Similarity	0.7273	NPC116709
Intermediate Similarity	0.7059	NPC216443
Intermediate Similarity	0.7059	NPC69179
Intermediate Similarity	0.7059	NPC63621
Remote Similarity	0.6875	NPC114517
Remote Similarity	0.6562	NPC59650

Showing 1 to 10 of 49 entries

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Drug Structure

NPD51 OpenBabel08201723032D 22 18 0 0 0 0 0 0 0 0999 V2000 8.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8971 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2990 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8971 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1962 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.5981 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2990 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8971 -7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2990 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -8.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2025 -0.9959 0.0000 Fe 0 2 0 0 0 15 0 0 0 0 0 0 0.7500 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -7.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2990 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1962 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8971 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 16 2 0 0 0 0 15 16 2 0 0 0 0 M CHG 3 5 -1 10 -1 11 2 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	74.02
ALogP	-1.8693
MLogP	1.35
XLogP	-3.831
HDA	3
HBD	1
Rotatable Bonds	3
TPSA	66.15
RO5 Violation	0