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:	Phase 4
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD1665

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	113856
0.1-0.2	97563
0.2-0.3	287
0.3-0.4	16
0.4-0.5	12
0.5-0.6	1
0.6-0.7	4
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.8971	NPC478434
Remote Similarity	0.6818	NPC486882
Remote Similarity	0.6667	NPC483027
Remote Similarity	0.6625	NPC487962
Remote Similarity	0.625	NPC485036
Remote Similarity	0.5663	NPC487961

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