NPASS drugs

Drug Information

Drug ID:	NPD984
Drug Name:	Ceftizoxime Sodium
Molecular Formula:	C13H13N5O5S2.Na
Canonical SMILES:	[O-]C(=N[C@H]1[C@H]2SCC=C(N2C1=O)C(=O)O)/C(=NOC)/c1csc(=N)[nH]1.[Na+]
Standard InCHI:	"InChI=1S/C13H13N5O5S2.Na/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18;/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22);/q;+1/p-1/b17-7-;/t8-,11-;/m1./s1"
Standard InCHIKey:	ADLFUPFRVXCDMO-LIGXYSTNSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD984

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	99439
0.1-0.2	112107
0.2-0.3	186
0.3-0.4	3
0.4-0.5	3
0.5-0.6	1
0.6-0.7	0
0.7-0.8	1
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
Intermediate Similarity	0.7105	NPC483027
Remote Similarity	0.5176	NPC478434

Drug Structure

NPD984 OpenBabel08201723592D 29 30 0 0 1 0 0 0 0 0999 V2000 6.2760 -8.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6799 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6799 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 -4.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8265 -5.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8139 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7925 -5.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9479 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4996 -5.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9479 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9479 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8139 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2107 -5.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2771 -6.0644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0494 -6.2506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2408 -4.2071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0513 -6.8461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9479 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4655 -5.4319 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.2408 -1.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6799 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9479 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0172 -7.1049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8139 -4.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4695 -4.7401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7722 -2.7361 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.5000 -5.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1017 -7.2493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 17 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 6 0 0 0 9 16 2 3 0 0 0 9 19 1 0 0 0 0 10 18 1 0 0 0 0 10 20 2 0 0 0 0 11 18 1 0 0 0 0 11 24 1 6 0 0 0 12 21 2 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 17 23 1 0 0 0 0 22 29 1 0 0 0 0 M CHG 2 19 -1 26 1 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	382.03
ALogP	-1.0607
MLogP	1.57
XLogP	1.236
HDA	8
HBD	3
Rotatable Bonds	8
TPSA	201.1
RO5 Violation	0