NPASS drugs

Drug Information

Drug ID:	NPD2052
Drug Name:	Penicillin V Potassium
Molecular Formula:	C16H18N2O5S.K
Canonical SMILES:	[O-]C(=N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)COc1ccccc1.[K+]
Standard InCHI:	InChI=1S/C16H18N2O5S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1
Standard InCHIKey:	HCTVWSOKIJULET-LQDWTQKMSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2052

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	112
0.1-0.2	1087
0.2-0.3	7478
0.3-0.4	6358
0.4-0.5	11911
0.5-0.6	3689
0.6-0.7	238
0.7-0.8	17
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	0.75	NPC4910
Intermediate Similarity	0.7401	NPC329731
Intermediate Similarity	0.7321	NPC472923
Intermediate Similarity	0.7294	NPC186617
Intermediate Similarity	0.7267	NPC189908
Intermediate Similarity	0.7253	NPC59827
Intermediate Similarity	0.7253	NPC184933
Intermediate Similarity	0.7251	NPC473693
Intermediate Similarity	0.7251	NPC471568
Intermediate Similarity	0.7182	NPC477526
Intermediate Similarity	0.717	NPC468984
Intermediate Similarity	0.7135	NPC477527
Intermediate Similarity	0.7099	NPC128237
Intermediate Similarity	0.7099	NPC83790
Intermediate Similarity	0.7093	NPC315388
Intermediate Similarity	0.7076	NPC254700
Intermediate Similarity	0.7052	NPC196091
Remote Similarity	0.697	NPC324081
Remote Similarity	0.6943	NPC470392
Remote Similarity	0.6936	NPC473502
Remote Similarity	0.691	NPC475421
Remote Similarity	0.6829	NPC81026
Remote Similarity	0.6796	NPC470903
Remote Similarity	0.6796	NPC167763
Remote Similarity	0.6796	NPC470112
Remote Similarity	0.677	NPC307682
Remote Similarity	0.6768	NPC266741
Remote Similarity	0.6742	NPC164608
Remote Similarity	0.6721	NPC315542
Remote Similarity	0.6721	NPC299806
Remote Similarity	0.6707	NPC13470
Remote Similarity	0.6705	NPC469505
Remote Similarity	0.6686	NPC287757
Remote Similarity	0.6686	NPC319320
Remote Similarity	0.6648	NPC26108
Remote Similarity	0.6647	NPC9373
Remote Similarity	0.6631	NPC473407
Remote Similarity	0.6631	NPC473378
Remote Similarity	0.6629	NPC63931
Remote Similarity	0.6625	NPC274732
Remote Similarity	0.6593	NPC32064
Remote Similarity	0.6578	NPC64140
Remote Similarity	0.6578	NPC174122
Remote Similarity	0.655	NPC39431
Remote Similarity	0.6536	NPC89831
Remote Similarity	0.6532	NPC56635
Remote Similarity	0.6524	NPC234069
Remote Similarity	0.6522	NPC247018
Remote Similarity	0.6522	NPC97870
Remote Similarity	0.6522	NPC307123
Remote Similarity	0.6512	NPC476268
Remote Similarity	0.6509	NPC132771
Remote Similarity	0.6509	NPC283783
Remote Similarity	0.6506	NPC204546
Remote Similarity	0.6505	NPC276120
Remote Similarity	0.6497	NPC469479
Remote Similarity	0.6494	NPC476183
Remote Similarity	0.6491	NPC262166
Remote Similarity	0.648	NPC475204
Remote Similarity	0.648	NPC475123
Remote Similarity	0.6467	NPC322878
Remote Similarity	0.6464	NPC471165
Remote Similarity	0.6452	NPC138083
Remote Similarity	0.6452	NPC476281
Remote Similarity	0.6452	NPC476184
Remote Similarity	0.6437	NPC323336
Remote Similarity	0.6437	NPC326349
Remote Similarity	0.6432	NPC14877
Remote Similarity	0.6432	NPC475350
Remote Similarity	0.6432	NPC145178
Remote Similarity	0.6409	NPC137627
Remote Similarity	0.6402	NPC138365
Remote Similarity	0.6402	NPC127741
Remote Similarity	0.6398	NPC195902
Remote Similarity	0.6391	NPC16188
Remote Similarity	0.6391	NPC135121
Remote Similarity	0.6386	NPC476989
Remote Similarity	0.6374	NPC473491
Remote Similarity	0.6374	NPC473354
Remote Similarity	0.6369	NPC477217
Remote Similarity	0.6369	NPC476278
Remote Similarity	0.6369	NPC201244
Remote Similarity	0.6364	NPC313694
Remote Similarity	0.6364	NPC242159
Remote Similarity	0.6358	NPC246079
Remote Similarity	0.6353	NPC105717
Remote Similarity	0.6347	NPC212850
Remote Similarity	0.6347	NPC83289
Remote Similarity	0.6347	NPC189724
Remote Similarity	0.6341	NPC284855
Remote Similarity	0.6341	NPC282477
Remote Similarity	0.6341	NPC29650
Remote Similarity	0.6337	NPC233702
Remote Similarity	0.6337	NPC251036
Remote Similarity	0.6335	NPC300315
Remote Similarity	0.6329	NPC476260
Remote Similarity	0.6329	NPC476241
Remote Similarity	0.6324	NPC153554
Remote Similarity	0.6321	NPC149962
Remote Similarity	0.6319	NPC273755
Remote Similarity	0.6319	NPC248670
Remote Similarity	0.6319	NPC318862
Remote Similarity	0.6316	NPC29531
Remote Similarity	0.6303	NPC6570
Remote Similarity	0.6301	NPC5194
Remote Similarity	0.6301	NPC261934
Remote Similarity	0.63	NPC478005
Remote Similarity	0.6298	NPC40234
Remote Similarity	0.6294	NPC145113
Remote Similarity	0.6294	NPC313918
Remote Similarity	0.629	NPC476321
Remote Similarity	0.6289	NPC476125
Remote Similarity	0.6289	NPC144314
Remote Similarity	0.6289	NPC476179
Remote Similarity	0.6284	NPC317725
Remote Similarity	0.6284	NPC326407
Remote Similarity	0.6284	NPC317362
Remote Similarity	0.6284	NPC318930
Remote Similarity	0.6283	NPC248822
Remote Similarity	0.6281	NPC246303
Remote Similarity	0.6278	NPC107938
Remote Similarity	0.6278	NPC294516
Remote Similarity	0.6273	NPC280736
Remote Similarity	0.6272	NPC471680
Remote Similarity	0.6267	NPC95977
Remote Similarity	0.6257	NPC471526
Remote Similarity	0.6256	NPC50548
Remote Similarity	0.625	NPC50016
Remote Similarity	0.625	NPC212699
Remote Similarity	0.625	NPC207675
Remote Similarity	0.625	NPC141739
Remote Similarity	0.625	NPC320242
Remote Similarity	0.625	NPC136112
Remote Similarity	0.6229	NPC244509
Remote Similarity	0.6229	NPC473580
Remote Similarity	0.6224	NPC123859
Remote Similarity	0.6223	NPC471048
Remote Similarity	0.6223	NPC471050
Remote Similarity	0.6223	NPC471049
Remote Similarity	0.6222	NPC61004
Remote Similarity	0.622	NPC471953
Remote Similarity	0.6211	NPC94862
Remote Similarity	0.6209	NPC46009
Remote Similarity	0.6207	NPC202198
Remote Similarity	0.6207	NPC286551
Remote Similarity	0.6207	NPC56685
Remote Similarity	0.6205	NPC68865
Remote Similarity	0.6205	NPC471265
Remote Similarity	0.6205	NPC471264
Remote Similarity	0.6203	NPC477637
Remote Similarity	0.6199	NPC247298
Remote Similarity	0.6196	NPC476227
Remote Similarity	0.6193	NPC242728
Remote Similarity	0.619	NPC269398
Remote Similarity	0.619	NPC168113
Remote Similarity	0.619	NPC263493
Remote Similarity	0.6188	NPC209463
Remote Similarity	0.6186	NPC471563
Remote Similarity	0.6183	NPC45037
Remote Similarity	0.6175	NPC230611
Remote Similarity	0.6168	NPC178662
Remote Similarity	0.6168	NPC92784
Remote Similarity	0.6168	NPC470884
Remote Similarity	0.6168	NPC98424
Remote Similarity	0.6168	NPC476133
Remote Similarity	0.6168	NPC89489
Remote Similarity	0.6163	NPC313414
Remote Similarity	0.6159	NPC70485
Remote Similarity	0.6159	NPC45191
Remote Similarity	0.6154	NPC197682
Remote Similarity	0.6154	NPC280022
Remote Similarity	0.6154	NPC176226
Remote Similarity	0.615	NPC257511
Remote Similarity	0.6149	NPC124776
Remote Similarity	0.6145	NPC473463
Remote Similarity	0.6141	NPC306804
Remote Similarity	0.614	NPC262077
Remote Similarity	0.6136	NPC123011
Remote Similarity	0.6136	NPC256689
Remote Similarity	0.6135	NPC283079
Remote Similarity	0.6131	NPC28641
Remote Similarity	0.6131	NPC194359
Remote Similarity	0.6127	NPC245974
Remote Similarity	0.6124	NPC244336
Remote Similarity	0.6118	NPC315283
Remote Similarity	0.6118	NPC314388
Remote Similarity	0.6115	NPC256369
Remote Similarity	0.6111	NPC218323
Remote Similarity	0.6108	NPC155506
Remote Similarity	0.6108	NPC180647
Remote Similarity	0.6108	NPC159767
Remote Similarity	0.6108	NPC196708
Remote Similarity	0.6108	NPC279871
Remote Similarity	0.6108	NPC473402
Remote Similarity	0.6107	NPC41594
Remote Similarity	0.6105	NPC136951
Remote Similarity	0.6105	NPC329761
Remote Similarity	0.6105	NPC225648
Remote Similarity	0.6105	NPC161155
Remote Similarity	0.6105	NPC97004

Drug Structure

NPD2052 OpenBabel08211701392D 26 27 0 0 1 0 0 0 0 0999 V2000 6.6132 -4.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6132 -3.6225 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 1.2765 -4.1049 0.0000 C 0 0 0 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 1.5353 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 -4.6225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1594 -3.3135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2083 -3.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 -4.6225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4684 -2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7472 -4.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -5.3296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 -3.6225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8282 -5.7779 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5012 -2.9154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4465 -2.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7993 -1.6193 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 5.1594 -4.9315 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 -2.3917 0.0000 K 0 3 0 0 0 15 0 0 0 0 0 0 3.8211 -1.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 23 1 0 0 0 0 10 17 2 3 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 6 0 0 0 12 15 1 1 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 18 1 0 0 0 0 13 20 2 0 0 0 0 14 18 1 0 0 0 0 14 24 1 6 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 24 1 0 0 0 0 22 26 1 0 0 0 0 M CHG 2 19 -1 25 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	349.09
ALogP	-0.9872
MLogP	2.34
XLogP	1.739
HDA	6
HBD	1
Rotatable Bonds	9
TPSA	127.56
RO5 Violation	0