NPASS drugs

Drug Information

Drug ID:	NPD985
Drug Name:	Ceftizoxime
Molecular Formula:	C13H13N5O5S2
Canonical SMILES:	CO/N=C(/c1csc(=N)[nH]1)C(=N[C@H]1[C@H]2SCC=C(N2C1=O)C(=O)O)O
Standard InCHI:	"InChI=1S/C13H13N5O5S2/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)/b17-7-/t8-,11-/m1/s1"
Standard InCHIKey:	NNULBSISHYWZJU-LLKWHZGFSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD985

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	108702
0.1-0.2	102698
0.2-0.3	317
0.3-0.4	16
0.4-0.5	2
0.5-0.6	3
0.6-0.7	1
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	0.7067	NPC478434
Remote Similarity	0.6296	NPC487962
Remote Similarity	0.5638	NPC486882
Remote Similarity	0.5435	NPC485036
Remote Similarity	0.5176	NPC483027

Drug Structure

NPD985 OpenBabel08201723592D 29 31 0 0 1 0 0 0 0 0999 V2000 0.3282 -5.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4797 -2.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 -3.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 -3.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4483 -2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7371 -3.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6707 -3.5644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8985 -3.7506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 -4.3461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 -2.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0694 -4.6049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4783 -2.2401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4479 -2.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8461 -4.7493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 -3.8978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 1.5000 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 26 1 0 0 0 0 15 27 1 0 0 0 0 17 23 1 0 0 0 0 19 28 1 0 0 0 0 22 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000453
DrugBank	DB01332
ChEMBL	CHEMBL528
IUPHAR/BPS
PharmaGKB	PA164748758
KEGG Drug
PubChem CID	6533629
ChEBI	553473
CAS Number	68401-81-0

Drug Properties

Molecular Weight	383.04
ALogP	-0.3829
MLogP	1.57
XLogP	1.236
HDA	8
HBD	4
Rotatable Bonds	8
TPSA	198.27
RO5 Violation	0