NPASS drugs

Drug Information

Drug ID:	NPD2513
Drug Name:	Phenethicillin Potassium
Molecular Formula:	C17H20N2O5S.K
Canonical SMILES:	CC(C(=N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)[O-])Oc1ccccc1.[K+]
Standard InCHI:	InChI=1S/C17H20N2O5S.K/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19;/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23);/q;+1/p-1/t9?,11-,12+,15-;/m1./s1
Standard InCHIKey:	ORMNNUPLFAPCFD-DVLYDCSHSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2513

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	115
0.1-0.2	1074
0.2-0.3	7175
0.3-0.4	6588
0.4-0.5	11999
0.5-0.6	3658
0.6-0.7	262
0.7-0.8	19
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
Intermediate Similarity	0.7614	NPC4910
Intermediate Similarity	0.7514	NPC329731
Intermediate Similarity	0.744	NPC472923
Intermediate Similarity	0.7412	NPC186617
Intermediate Similarity	0.7368	NPC473693
Intermediate Similarity	0.7368	NPC471568
Intermediate Similarity	0.7363	NPC184933
Intermediate Similarity	0.7363	NPC59827
Intermediate Similarity	0.7293	NPC477526
Intermediate Similarity	0.7243	NPC477527
Intermediate Similarity	0.7193	NPC254700
Intermediate Similarity	0.7188	NPC468984
Intermediate Similarity	0.7178	NPC189908
Intermediate Similarity	0.7168	NPC196091
Intermediate Similarity	0.7117	NPC83790
Intermediate Similarity	0.7117	NPC128237
Intermediate Similarity	0.711	NPC315388
Intermediate Similarity	0.7052	NPC473502
Intermediate Similarity	0.7022	NPC475421
Remote Similarity	0.6988	NPC324081
Remote Similarity	0.6951	NPC81026
Remote Similarity	0.6906	NPC470112
Remote Similarity	0.6906	NPC470903
Remote Similarity	0.6906	NPC167763
Remote Similarity	0.689	NPC266741
Remote Similarity	0.6855	NPC470392
Remote Similarity	0.6831	NPC299806
Remote Similarity	0.6831	NPC315542
Remote Similarity	0.676	NPC26108
Remote Similarity	0.676	NPC164608
Remote Similarity	0.675	NPC274732
Remote Similarity	0.6743	NPC63931
Remote Similarity	0.6738	NPC473407
Remote Similarity	0.6738	NPC473378
Remote Similarity	0.6726	NPC13470
Remote Similarity	0.6723	NPC469505
Remote Similarity	0.6705	NPC319320
Remote Similarity	0.6705	NPC287757
Remote Similarity	0.6687	NPC307682
Remote Similarity	0.6667	NPC39431
Remote Similarity	0.6648	NPC89831
Remote Similarity	0.6647	NPC56635
Remote Similarity	0.6646	NPC247018
Remote Similarity	0.6646	NPC97870
Remote Similarity	0.6646	NPC307123
Remote Similarity	0.6628	NPC476268
Remote Similarity	0.6627	NPC283783
Remote Similarity	0.6627	NPC132771
Remote Similarity	0.6623	NPC476183
Remote Similarity	0.6612	NPC32064
Remote Similarity	0.6596	NPC174122
Remote Similarity	0.6596	NPC64140
Remote Similarity	0.6592	NPC475123
Remote Similarity	0.6592	NPC475204
Remote Similarity	0.6581	NPC476184
Remote Similarity	0.6581	NPC476281
Remote Similarity	0.6575	NPC471165
Remote Similarity	0.6568	NPC9373
Remote Similarity	0.6543	NPC234069
Remote Similarity	0.6533	NPC145178
Remote Similarity	0.6533	NPC14877
Remote Similarity	0.6533	NPC475350
Remote Similarity	0.6527	NPC204546
Remote Similarity	0.6524	NPC276120
Remote Similarity	0.6524	NPC127741
Remote Similarity	0.6519	NPC137627
Remote Similarity	0.6517	NPC469479
Remote Similarity	0.6512	NPC262166
Remote Similarity	0.6509	NPC135121
Remote Similarity	0.6497	NPC476278
Remote Similarity	0.6488	NPC322878
Remote Similarity	0.6488	NPC477217
Remote Similarity	0.6488	NPC201244
Remote Similarity	0.6484	NPC473354
Remote Similarity	0.6481	NPC246079
Remote Similarity	0.6471	NPC138083
Remote Similarity	0.6471	NPC105717
Remote Similarity	0.6467	NPC83289
Remote Similarity	0.6467	NPC212850
Remote Similarity	0.6467	NPC189724
Remote Similarity	0.6457	NPC323336
Remote Similarity	0.6457	NPC326349
Remote Similarity	0.6456	NPC476260
Remote Similarity	0.6456	NPC476241
Remote Similarity	0.6436	NPC251036
Remote Similarity	0.6429	NPC273755
Remote Similarity	0.6429	NPC248670
Remote Similarity	0.6425	NPC149962
Remote Similarity	0.6424	NPC6570
Remote Similarity	0.6415	NPC476125
Remote Similarity	0.6415	NPC476179
Remote Similarity	0.6412	NPC16188
Remote Similarity	0.6412	NPC145113
Remote Similarity	0.6409	NPC40234
Remote Similarity	0.6407	NPC476989
Remote Similarity	0.64	NPC478005
Remote Similarity	0.6398	NPC476321
Remote Similarity	0.6395	NPC473491
Remote Similarity	0.6393	NPC326407
Remote Similarity	0.6393	NPC317362
Remote Similarity	0.6393	NPC318930
Remote Similarity	0.6393	NPC317725
Remote Similarity	0.6392	NPC144314
Remote Similarity	0.6391	NPC471680
Remote Similarity	0.6389	NPC294516
Remote Similarity	0.6389	NPC107938
Remote Similarity	0.6387	NPC248822
Remote Similarity	0.6386	NPC242159
Remote Similarity	0.6386	NPC313694
Remote Similarity	0.6382	NPC246303
Remote Similarity	0.6364	NPC471526
Remote Similarity	0.6364	NPC207675
Remote Similarity	0.6364	NPC212699
Remote Similarity	0.6359	NPC50016
Remote Similarity	0.6359	NPC50548
Remote Similarity	0.6358	NPC300315
Remote Similarity	0.6358	NPC233702
Remote Similarity	0.6344	NPC153554
Remote Similarity	0.6341	NPC471953
Remote Similarity	0.6335	NPC29531
Remote Similarity	0.633	NPC471048
Remote Similarity	0.633	NPC471050
Remote Similarity	0.633	NPC471049
Remote Similarity	0.6327	NPC123859
Remote Similarity	0.6325	NPC471265
Remote Similarity	0.6325	NPC138365
Remote Similarity	0.6325	NPC68865
Remote Similarity	0.6325	NPC471264
Remote Similarity	0.6322	NPC261934
Remote Similarity	0.6322	NPC286551
Remote Similarity	0.6322	NPC5194
Remote Similarity	0.6319	NPC195902
Remote Similarity	0.6319	NPC46009
Remote Similarity	0.6316	NPC247298
Remote Similarity	0.6316	NPC94862
Remote Similarity	0.631	NPC269398
Remote Similarity	0.631	NPC168113
Remote Similarity	0.631	NPC263493
Remote Similarity	0.631	NPC477637
Remote Similarity	0.6304	NPC476227
Remote Similarity	0.6298	NPC209463
Remote Similarity	0.6294	NPC242728
Remote Similarity	0.629	NPC45037
Remote Similarity	0.6287	NPC98424
Remote Similarity	0.6287	NPC470884
Remote Similarity	0.6287	NPC178662
Remote Similarity	0.6287	NPC476133
Remote Similarity	0.6287	NPC92784
Remote Similarity	0.6284	NPC230611
Remote Similarity	0.6279	NPC313414
Remote Similarity	0.6273	NPC320242
Remote Similarity	0.6273	NPC136112
Remote Similarity	0.6273	NPC141739
Remote Similarity	0.6272	NPC197682
Remote Similarity	0.6272	NPC176226
Remote Similarity	0.6265	NPC29650
Remote Similarity	0.6265	NPC284855
Remote Similarity	0.6265	NPC282477
Remote Similarity	0.6264	NPC280022
Remote Similarity	0.6257	NPC262077
Remote Similarity	0.625	NPC244509
Remote Similarity	0.625	NPC306804
Remote Similarity	0.625	NPC473580
Remote Similarity	0.6243	NPC61004
Remote Similarity	0.6243	NPC245974
Remote Similarity	0.6242	NPC318862
Remote Similarity	0.6229	NPC56685
Remote Similarity	0.6229	NPC202198
Remote Similarity	0.6221	NPC329761
Remote Similarity	0.6221	NPC225648
Remote Similarity	0.6216	NPC155506
Remote Similarity	0.6216	NPC279871
Remote Similarity	0.6216	NPC159767
Remote Similarity	0.6216	NPC473402
Remote Similarity	0.6209	NPC302597
Remote Similarity	0.6207	NPC313918
Remote Similarity	0.6205	NPC471563
Remote Similarity	0.6199	NPC209509
Remote Similarity	0.6196	NPC280736
Remote Similarity	0.619	NPC89489
Remote Similarity	0.6184	NPC95977
Remote Similarity	0.6176	NPC161069
Remote Similarity	0.6171	NPC162104
Remote Similarity	0.6169	NPC257511
Remote Similarity	0.6166	NPC122427
Remote Similarity	0.6166	NPC329961
Remote Similarity	0.6165	NPC326027
Remote Similarity	0.6158	NPC256689
Remote Similarity	0.6158	NPC294951
Remote Similarity	0.6158	NPC123011
Remote Similarity	0.6154	NPC321285
Remote Similarity	0.615	NPC311357
Remote Similarity	0.6146	NPC326333
Remote Similarity	0.6145	NPC244336
Remote Similarity	0.614	NPC52748
Remote Similarity	0.614	NPC315283
Remote Similarity	0.614	NPC314388
Remote Similarity	0.6135	NPC66191
Remote Similarity	0.6135	NPC314817
Remote Similarity	0.6135	NPC316297

Drug Structure

NPD2513 OpenBabel08211702172D 27 28 0 0 1 0 0 0 0 0999 V2000 3.6566 -2.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2862 -4.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2862 -3.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 -0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4319 -1.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7588 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 -3.6566 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7247 -2.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8813 -4.1742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8324 -2.8652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2083 -4.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8813 -3.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8813 -4.1742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1414 -1.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4202 -3.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1742 -4.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8813 -3.1742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -5.3296 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.1742 -2.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1196 -1.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4723 -1.1710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9836 -3.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8324 -4.4833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9041 -2.2874 0.0000 K 0 3 0 0 0 15 0 0 0 0 0 0 5.4941 -1.3789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 24 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 6 0 0 0 12 16 1 1 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 18 2 3 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 14 21 2 0 0 0 0 15 19 1 0 0 0 0 15 25 1 6 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 23 27 1 0 0 0 0 M CHG 2 20 -1 26 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	363.10
ALogP	-0.8912
MLogP	2.45
XLogP	2.265
HDA	6
HBD	1
Rotatable Bonds	10
TPSA	127.56
RO5 Violation	0