NPASS drugs

Drug Information

Drug ID:	NPD4653
Drug Name:	Cefpodoxime Proxetil
Molecular Formula:	C21H27N5O9S2
Canonical SMILES:	COCC1=C(C(=O)OC(OC(=O)OC(C)C)C)N2[C@H](SC1)[C@@H](C2=O)N=C(/C(=NOC)/c1csc(=N)[nH]1)O
Standard InCHI:	InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1
Standard InCHIKey:	LTINZAODLRIQIX-FBXRGJNPSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4653

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	96
0.1-0.2	6339
0.2-0.3	20183
0.3-0.4	3789
0.4-0.5	468
0.5-0.6	13
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	0.6569	NPC288109
Remote Similarity	0.6154	NPC144780
Remote Similarity	0.5704	NPC59249

Drug Structure

NPD4653 OpenBabel08211705262D 40 42 0 0 1 0 0 0 0 0999 V2000 3.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 -5.5708 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 2.4797 -2.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 1.5000 0.0000 C 0 0 3 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 1.1554 -3.3801 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 0.4483 -2.6730 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 3.7371 -3.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6707 -3.5644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 -3.7506 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 0.8966 -4.3461 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 -0.5176 -2.9319 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 1.5981 0.5000 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 -0.0694 -4.6049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 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 0.7321 2.0000 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 3.4783 -2.2401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4479 -2.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8461 -4.7493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 -3.8978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 36 1 0 0 0 0 8 12 2 0 0 0 0 8 37 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 25 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 1 0 0 0 15 19 1 0 0 0 0 15 26 1 0 0 0 0 16 24 2 3 0 0 0 16 27 1 0 0 0 0 17 26 1 0 0 0 0 17 28 2 0 0 0 0 18 26 1 0 0 0 0 18 36 1 1 0 0 0 19 29 2 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 20 37 1 0 0 0 0 21 30 2 0 0 0 0 21 33 1 0 0 0 0 21 35 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 25 32 1 0 0 0 0 27 40 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	557.13
ALogP	0.5152
MLogP	2.01
XLogP	2.572
HDA	12
HBD	3
Rotatable Bonds	19
TPSA	232.03
RO5 Violation	2