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:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD985

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	87
0.1-0.2	15690
0.2-0.3	12755
0.3-0.4	2104
0.4-0.5	240
0.5-0.6	12
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 Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6667	NPC144780
Remote Similarity	0.6183	NPC288109
Remote Similarity	0.5878	NPC59249

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