NPASS drugs

Drug Information

Drug ID:	NPD1959
Drug Name:	Cefixime
Molecular Formula:	C16H15N5O7S2
Canonical SMILES:	OC(=N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C=C)/C(=NOCC(=O)O)/c1csc(=N)[nH]1
Standard InCHI:	"InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1"
Standard InCHIKey:	OKBVVJOGVLARMR-QSWIMTSFSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1959

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	110697
0.1-0.2	100824
0.2-0.3	196
0.3-0.4	15
0.4-0.5	3
0.5-0.6	4
0.6-0.7	1
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6875	NPC478434
Remote Similarity	0.5851	NPC485036
Remote Similarity	0.5714	NPC486882
Remote Similarity	0.5618	NPC487962
Remote Similarity	0.5281	NPC483027

Drug Structure

NPD1959 OpenBabel08211701392D 35 37 0 0 1 0 0 0 0 0999 V2000 -4.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -0.6718 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 1.1877 -3.4797 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 2.1213 -3.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8296 0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -2.1554 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 -1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 -1.4483 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 2.2060 -4.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 -5.6707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7506 -3.8985 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 3.3461 -1.8966 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 4.1225 1.0012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7956 0.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 -0.4824 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 3.6049 -0.9306 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 1.2401 -4.4783 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 -5.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 -3.8461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0544 1.5188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 -0.2235 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 2 2 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 3 28 1 0 0 0 0 4 6 1 0 0 0 0 4 29 1 0 0 0 0 5 7 2 0 0 0 0 5 30 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 22 2 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 20 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 1 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 19 2 3 0 0 0 12 24 1 0 0 0 0 13 21 1 0 0 0 0 13 25 2 0 0 0 0 14 21 1 0 0 0 0 14 29 1 1 0 0 0 15 26 2 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 20 28 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 27 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000439
DrugBank	DB00671
ChEMBL	CHEMBL1541
IUPHAR/BPS
PharmaGKB	PA164768821
KEGG Drug	D00258
PubChem CID	5362065
ChEBI	472657
CAS Number	79350-37-1

Drug Properties

Molecular Weight	453.04
ALogP	-0.4149
MLogP	1.68
XLogP	0.969
HDA	10
HBD	5
Rotatable Bonds	11
TPSA	235.57
RO5 Violation	0