NPASS drugs

Drug Information

Drug ID:	NPD2857
Drug Name:	Ceftriaxone Sodium
Molecular Formula:	C18H18N8O7S3.Na
Canonical SMILES:	CO/N=C(/c1csc(=N)[nH]1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nc(=O)c(=O)[nH]n1C)[O-].[Na+]
Standard InCHI:	"InChI=1S/C18H18N8O7S3.Na/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7;/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32);/q;+1/p-1/b24-8-;/t9-,15-;/m1./s1"
Standard InCHIKey:	YOBPSXOHCHDCMU-VKZZUTNHSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2857

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	125555
0.1-0.2	86119
0.2-0.3	54
0.3-0.4	9
0.4-0.5	0
0.5-0.6	1
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	0.7812	NPC486882
Remote Similarity	0.663	NPC483027
Remote Similarity	0.505	NPC478434

Drug Structure

NPD2857 OpenBabel08211702562D 41 43 0 0 1 0 0 0 0 0999 V2000 3.9641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9990 -4.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6159 -6.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5495 -6.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8083 -5.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1012 -4.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6342 -8.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9926 -9.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1788 -7.3985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1353 -5.2071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7743 -5.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3601 -3.9824 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1353 -2.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0331 -4.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.6683 -7.9783 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5098 -3.1036 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 11.9803 -9.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1775 -7.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 33 1 0 0 0 0 3 6 1 0 0 0 0 3 34 1 0 0 0 0 4 6 1 0 0 0 0 4 36 1 0 0 0 0 5 7 2 0 0 0 0 5 35 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 24 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 1 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 11 21 2 3 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 12 28 2 0 0 0 0 13 23 1 0 0 0 0 13 29 2 0 0 0 0 14 26 1 0 0 0 0 14 30 2 0 0 0 0 15 26 1 0 0 0 0 15 34 1 1 0 0 0 16 31 2 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 18 36 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 33 1 0 0 0 0 32 41 1 0 0 0 0 M CHG 2 27 -1 37 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	553.04
ALogP	-1.9145
MLogP	1.46
XLogP	0.606
HDA	13
HBD	4
Rotatable Bonds	12
TPSA	288.17
RO5 Violation	1