NPASS drugs

Drug Information

Drug ID:	NPD1665
Drug Name:	Cefpodoxime
Molecular Formula:	C15H17N5O6S2
Canonical SMILES:	CO/N=C(/c1csc(=N)[nH]1)C(=N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC)O
Standard InCHI:	InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/b19-8-/t9-,13-/m1/s1
Standard InCHIKey:	WYUSVOMTXWRGEK-HBWVYFAYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD1665

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	86
0.1-0.2	9689
0.2-0.3	17884
0.3-0.4	2825
0.4-0.5	394
0.5-0.6	9
0.6-0.7	3
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	0.6822	NPC288109
Remote Similarity	0.6807	NPC144780
Remote Similarity	0.6015	NPC59249

Drug Structure

NPD1665 OpenBabel08211701082D 32 34 0 0 1 0 0 0 0 0999 V2000 -4.4641 -1.0000 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 -3.5981 0.5000 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 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 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 -4.4641 -0.0000 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 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 25 1 0 0 0 0 2 26 1 0 0 0 0 3 6 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 27 1 0 0 0 0 5 7 2 0 0 0 0 5 28 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 19 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 1 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 18 2 3 0 0 0 11 21 1 0 0 0 0 12 20 1 0 0 0 0 12 22 2 0 0 0 0 13 20 1 0 0 0 0 13 27 1 1 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 19 26 1 0 0 0 0 21 31 1 0 0 0 0 24 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000457
DrugBank	DB01416
ChEMBL	CHEMBL1672
IUPHAR/BPS
PharmaGKB	PA164746385
KEGG Drug
PubChem CID	6335986
ChEBI	3504
CAS Number	80210-62-4

Drug Properties

Molecular Weight	427.06
ALogP	-0.6187
MLogP	1.68
XLogP	0.569
HDA	9
HBD	4
Rotatable Bonds	11
TPSA	207.5
RO5 Violation	0