NPASS drugs

Drug Information

Drug ID:	NPD1985
Drug Name:	Cefuroxime Sodium
Molecular Formula:	C16H16N4O8S.Na
Canonical SMILES:	CO/N=C(/c1ccco1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=N)O)[O-].[Na+]
Standard InCHI:	"InChI=1S/C16H16N4O8S.Na/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20;/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24);/q;+1/p-1/b19-9-;/t10-,14-;/m1./s1"
Standard InCHIKey:	URDOHUPGIOGTKV-JTBFTWTJSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1985

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	86382
0.1-0.2	124853
0.2-0.3	470
0.3-0.4	28
0.4-0.5	3
0.5-0.6	3
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	0.7436	NPC487961
Remote Similarity	0.5281	NPC483027
Remote Similarity	0.5116	NPC487959
Remote Similarity	0.5056	NPC487968

Drug Structure

NPD1985 OpenBabel08211701392D 33 34 0 0 1 0 0 0 0 0999 V2000 6.6066 -1.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3437 -3.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5051 -4.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0849 -2.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7279 -3.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7620 -3.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5032 -4.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 -5.2071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0549 -3.2753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2103 -5.6554 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5372 -2.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3137 -2.3093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0863 -2.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 -2.7546 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 2.2321 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 8 2 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 19 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 1 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 18 2 3 0 0 0 12 21 1 0 0 0 0 13 20 1 0 0 0 0 13 22 2 0 0 0 0 14 20 1 0 0 0 0 14 29 1 1 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 16 28 1 0 0 0 0 17 31 1 0 0 0 0 19 26 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 M CHG 2 21 -1 30 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	423.06
ALogP	-1.062
MLogP	1.79
XLogP	0.428
HDA	9
HBD	3
Rotatable Bonds	12
TPSA	206.37
RO5 Violation	0