NPASS drugs

Drug Information

Drug ID:	NPD3958
Drug Name:	Cefuroxime Axetil
Molecular Formula:	C20H22N4O10S
Canonical SMILES:	CO/N=C(/c1ccco1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)OC(OC(=O)C)C)COC(=N)O)O
Standard InCHI:	"InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13-/t10?,14-,18-/m1/s1"
Standard InCHIKey:	KEJCWVGMRLCZQQ-YJBYXUATSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3958

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	69348
0.1-0.2	141811
0.2-0.3	569
0.3-0.4	11
0.4-0.5	0
0.5-0.6	0
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	0.6235	NPC487961

Drug Structure

NPD3958 OpenBabel08211704332D 38 40 0 0 1 0 0 0 0 0999 V2000 -1.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 3.5000 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 1.2401 -4.4783 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 2.2060 -4.7371 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 -0.1340 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.0000 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 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 -4.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 -1.5000 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 0.7321 5.0000 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 -5.3301 -1.5000 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 2.7506 -3.8985 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 -0.1340 3.5000 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 -1.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 -2.5000 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 -5.3301 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 12 2 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 9 25 2 0 0 0 0 9 33 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 23 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 1 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 22 2 3 0 0 0 16 26 1 0 0 0 0 17 24 1 0 0 0 0 17 27 2 0 0 0 0 18 24 1 0 0 0 0 18 35 1 1 0 0 0 19 28 2 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 20 32 1 0 0 0 0 21 36 1 0 0 0 0 23 30 1 0 0 0 0 26 37 1 0 0 0 0 29 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	510.11
ALogP	0.1566
MLogP	2.01
XLogP	1.377
HDA	11
HBD	3
Rotatable Bonds	17
TPSA	218.84
RO5 Violation	2