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 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	193127
0.1-0.2	16421
0.2-0.3	1821
0.3-0.4	312
0.4-0.5	57
0.5-0.6	0
0.6-0.7	2
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	0.6	NPC126681
Remote Similarity	0.6	NPC608470

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	0
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