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:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1959

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	97
0.1-0.2	7996
0.2-0.3	19623
0.3-0.4	2758
0.4-0.5	402
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	0.632	NPC144780
Remote Similarity	0.6131	NPC288109
Remote Similarity	0.5612	NPC59249

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