NPASS drugs

Drug Information

Drug ID:	NPD2416
Drug Name:	Cephapirin Sodium
Molecular Formula:	C17H17N3O6S2.Na
Canonical SMILES:	[O-]C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)C)CSc1ccncc1.[Na+]
Standard InCHI:	"InChI=1S/C17H17N3O6S2.Na/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);/q;+1/p-1/t13-,16-;/m1./s1"
Standard InCHIKey:	VGEOUKPOQQEQSX-OALZAMAHSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2416

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	81325
0.1-0.2	129519
0.2-0.3	863
0.3-0.4	23
0.4-0.5	6
0.5-0.6	2
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	0.7361	NPC481259
Remote Similarity	0.5625	NPC611974
Remote Similarity	0.5375	NPC487959

Drug Structure

NPD2416 OpenBabel08211702172D 30 31 0 0 1 0 0 0 0 0999 V2000 6.8064 -5.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7588 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4319 -1.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 -0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8064 -3.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9404 -4.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 -4.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6724 -4.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9404 -3.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7247 -2.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5353 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 -4.6225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0743 -3.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 -3.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 -4.6225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0743 -2.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -5.3296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 -3.6225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5384 -5.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8282 -5.7779 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5012 -2.9154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9404 -1.6225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 -1.6225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6724 -3.6225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9836 -3.3978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0743 -5.1225 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 -2.2383 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 4.2083 -0.6225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 11 2 0 0 0 0 3 5 2 0 0 0 0 3 11 1 0 0 0 0 4 18 2 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 9 21 2 0 0 0 0 9 26 1 0 0 0 0 10 14 2 0 0 0 0 11 27 1 0 0 0 0 12 19 2 3 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 6 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 20 1 0 0 0 0 15 23 2 0 0 0 0 16 20 1 0 0 0 0 16 28 1 6 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 25 30 1 0 0 0 0 M CHG 2 22 -1 29 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	422.05
ALogP	-0.9121
MLogP	2.12
XLogP	-0.079
HDA	9
HBD	1
Rotatable Bonds	11
TPSA	182.82
RO5 Violation	0