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:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3958

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	164
0.1-0.2	1977
0.2-0.3	7885
0.3-0.4	6783
0.4-0.5	12508
0.5-0.6	1527
0.6-0.7	46
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	0.652	NPC4910
Remote Similarity	0.652	NPC329731
Remote Similarity	0.648	NPC315388
Remote Similarity	0.6425	NPC477526
Remote Similarity	0.6411	NPC184933
Remote Similarity	0.6411	NPC59827
Remote Similarity	0.6341	NPC299806
Remote Similarity	0.6337	NPC475421
Remote Similarity	0.6327	NPC472923
Remote Similarity	0.6321	NPC477527
Remote Similarity	0.6281	NPC473693
Remote Similarity	0.6281	NPC471568
Remote Similarity	0.6281	NPC196091
Remote Similarity	0.627	NPC471653
Remote Similarity	0.6267	NPC246303
Remote Similarity	0.6244	NPC470112
Remote Similarity	0.6244	NPC167763
Remote Similarity	0.6244	NPC470903
Remote Similarity	0.6216	NPC326027
Remote Similarity	0.6211	NPC13470
Remote Similarity	0.6199	NPC326333
Remote Similarity	0.6199	NPC292036
Remote Similarity	0.6188	NPC66191
Remote Similarity	0.6188	NPC316297
Remote Similarity	0.6188	NPC314817
Remote Similarity	0.6186	NPC477590
Remote Similarity	0.6186	NPC477586
Remote Similarity	0.6186	NPC320751
Remote Similarity	0.6186	NPC477585
Remote Similarity	0.6186	NPC477588
Remote Similarity	0.6184	NPC315542
Remote Similarity	0.6158	NPC471647
Remote Similarity	0.6158	NPC471646
Remote Similarity	0.615	NPC108847
Remote Similarity	0.615	NPC186617
Remote Similarity	0.6137	NPC475196
Remote Similarity	0.6117	NPC325857
Remote Similarity	0.6102	NPC477587
Remote Similarity	0.6102	NPC477589
Remote Similarity	0.6094	NPC324081
Remote Similarity	0.6073	NPC189908
Remote Similarity	0.605	NPC254700
Remote Similarity	0.6036	NPC14877
Remote Similarity	0.6036	NPC475350
Remote Similarity	0.6036	NPC145178
Remote Similarity	0.602	NPC473502
Remote Similarity	0.599	NPC9373
Remote Similarity	0.599	NPC471649
Remote Similarity	0.5979	NPC468984
Remote Similarity	0.5978	NPC477645
Remote Similarity	0.5966	NPC21831
Remote Similarity	0.5966	NPC187547
Remote Similarity	0.5956	NPC251036
Remote Similarity	0.5938	NPC128237
Remote Similarity	0.5938	NPC83790
Remote Similarity	0.5936	NPC138365
Remote Similarity	0.5931	NPC471648
Remote Similarity	0.5919	NPC478005
Remote Similarity	0.5917	NPC123859
Remote Similarity	0.5911	NPC471651
Remote Similarity	0.5902	NPC248670
Remote Similarity	0.589	NPC242728
Remote Similarity	0.5888	NPC123011
Remote Similarity	0.5888	NPC256689
Remote Similarity	0.5882	NPC29650
Remote Similarity	0.5879	NPC319320
Remote Similarity	0.5879	NPC287757
Remote Similarity	0.5869	NPC471650
Remote Similarity	0.5862	NPC478141
Remote Similarity	0.586	NPC472358
Remote Similarity	0.5855	NPC135121
Remote Similarity	0.5853	NPC149962
Remote Similarity	0.5837	NPC311357
Remote Similarity	0.5833	NPC201244
Remote Similarity	0.5833	NPC477217
Remote Similarity	0.5833	NPC328763
Remote Similarity	0.5826	NPC144314
Remote Similarity	0.582	NPC307682
Remote Similarity	0.5805	NPC475204
Remote Similarity	0.5805	NPC475123
Remote Similarity	0.5802	NPC128683
Remote Similarity	0.5799	NPC50548
Remote Similarity	0.5799	NPC323662
Remote Similarity	0.5797	NPC158277
Remote Similarity	0.5795	NPC11821
Remote Similarity	0.5789	NPC269750
Remote Similarity	0.5789	NPC194671
Remote Similarity	0.5783	NPC180210
Remote Similarity	0.5783	NPC478047
Remote Similarity	0.5783	NPC328856
Remote Similarity	0.5783	NPC314914
Remote Similarity	0.5783	NPC321226
Remote Similarity	0.5783	NPC478046
Remote Similarity	0.5764	NPC63931
Remote Similarity	0.5763	NPC76844
Remote Similarity	0.5758	NPC316368
Remote Similarity	0.5758	NPC284236
Remote Similarity	0.5758	NPC39431
Remote Similarity	0.5746	NPC174915
Remote Similarity	0.5746	NPC270807
Remote Similarity	0.5741	NPC473407
Remote Similarity	0.5741	NPC473378
Remote Similarity	0.5741	NPC248822
Remote Similarity	0.5739	NPC478048
Remote Similarity	0.5733	NPC257266
Remote Similarity	0.5721	NPC279871
Remote Similarity	0.5721	NPC26108
Remote Similarity	0.5721	NPC164608
Remote Similarity	0.5721	NPC471165
Remote Similarity	0.5714	NPC283783
Remote Similarity	0.5714	NPC165538
Remote Similarity	0.5708	NPC170101
Remote Similarity	0.5708	NPC257728
Remote Similarity	0.5708	NPC314213
Remote Similarity	0.5701	NPC276120
Remote Similarity	0.5698	NPC254958
Remote Similarity	0.5698	NPC291619
Remote Similarity	0.5694	NPC8467
Remote Similarity	0.5694	NPC122427
Remote Similarity	0.5691	NPC470392
Remote Similarity	0.5691	NPC274732
Remote Similarity	0.5687	NPC153554
Remote Similarity	0.5683	NPC153365
Remote Similarity	0.5681	NPC471049
Remote Similarity	0.5681	NPC315913
Remote Similarity	0.5681	NPC471048
Remote Similarity	0.5681	NPC471050
Remote Similarity	0.5676	NPC476661
Remote Similarity	0.5676	NPC268170
Remote Similarity	0.5673	NPC137627
Remote Similarity	0.5673	NPC273755
Remote Similarity	0.5673	NPC306804
Remote Similarity	0.5667	NPC244862
Remote Similarity	0.5667	NPC67345
Remote Similarity	0.5665	NPC475609
Remote Similarity	0.5663	NPC105717
Remote Similarity	0.566	NPC270301
Remote Similarity	0.5654	NPC235194
Remote Similarity	0.5654	NPC138083
Remote Similarity	0.5652	NPC46009
Remote Similarity	0.565	NPC214368
Remote Similarity	0.565	NPC476662
Remote Similarity	0.5646	NPC318930
Remote Similarity	0.5646	NPC317362
Remote Similarity	0.5641	NPC81026
Remote Similarity	0.5641	NPC478007
Remote Similarity	0.564	NPC315893
Remote Similarity	0.564	NPC316110
Remote Similarity	0.564	NPC313587
Remote Similarity	0.5634	NPC315411
Remote Similarity	0.5631	NPC209463
Remote Similarity	0.5625	NPC26157
Remote Similarity	0.5625	NPC1811
Remote Similarity	0.5625	NPC89831
Remote Similarity	0.5622	NPC64140
Remote Similarity	0.5622	NPC174122
Remote Similarity	0.5622	NPC329961
Remote Similarity	0.5619	NPC50016
Remote Similarity	0.5616	NPC473194
Remote Similarity	0.5613	NPC32064
Remote Similarity	0.5607	NPC294951
Remote Similarity	0.5606	NPC223873
Remote Similarity	0.5605	NPC476829
Remote Similarity	0.5605	NPC123140
Remote Similarity	0.56	NPC255861
Remote Similarity	0.56	NPC93574

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
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