NPASS drugs

Drug Information

Drug ID:	NPD3307
Drug Name:	Cloxacillin Sodium
Molecular Formula:	C19H18ClN3O5S.Na.H2O
Canonical SMILES:	OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N=C(c1c(C)onc1c1ccccc1Cl)[O-].O.[Na+]
Standard InCHI:	InChI=1S/C19H18ClN3O5S.Na.H2O/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;;/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1
Standard InCHIKey:	KCUWTKOTPIUBRI-VICXVTCVSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3307

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	269
0.1-0.2	2146
0.2-0.3	9992
0.3-0.4	8059
0.4-0.5	8471
0.5-0.6	1911
0.6-0.7	42
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	0.6781	NPC478141
Remote Similarity	0.6555	NPC315388
Remote Similarity	0.642	NPC477516
Remote Similarity	0.6414	NPC468984
Remote Similarity	0.6386	NPC13470
Remote Similarity	0.6373	NPC264400
Remote Similarity	0.6364	NPC194740
Remote Similarity	0.6333	NPC189116
Remote Similarity	0.6331	NPC477590
Remote Similarity	0.6331	NPC477585
Remote Similarity	0.6331	NPC477586
Remote Similarity	0.6331	NPC477588
Remote Similarity	0.6327	NPC323198
Remote Similarity	0.6299	NPC316110
Remote Similarity	0.6299	NPC315893
Remote Similarity	0.6299	NPC313587
Remote Similarity	0.6266	NPC475350
Remote Similarity	0.6266	NPC14877
Remote Similarity	0.6266	NPC145178
Remote Similarity	0.625	NPC477587
Remote Similarity	0.625	NPC477589
Remote Similarity	0.6245	NPC471944
Remote Similarity	0.6245	NPC119006
Remote Similarity	0.622	NPC475196
Remote Similarity	0.6186	NPC251036
Remote Similarity	0.6167	NPC475609
Remote Similarity	0.6145	NPC35042
Remote Similarity	0.6109	NPC322064
Remote Similarity	0.6071	NPC329731
Remote Similarity	0.6058	NPC303658
Remote Similarity	0.6049	NPC128237
Remote Similarity	0.6049	NPC83790
Remote Similarity	0.6033	NPC315804
Remote Similarity	0.6033	NPC313804
Remote Similarity	0.6033	NPC269270
Remote Similarity	0.6026	NPC472259
Remote Similarity	0.6023	NPC153400
Remote Similarity	0.6018	NPC39822
Remote Similarity	0.6009	NPC302235
Remote Similarity	0.6008	NPC14686
Remote Similarity	0.6	NPC4910
Remote Similarity	0.6	NPC314633
Remote Similarity	0.5992	NPC186351
Remote Similarity	0.5984	NPC14288
Remote Similarity	0.5983	NPC75498
Remote Similarity	0.5981	NPC191863
Remote Similarity	0.5981	NPC133470
Remote Similarity	0.5981	NPC289776
Remote Similarity	0.5965	NPC165538
Remote Similarity	0.5958	NPC74562
Remote Similarity	0.5958	NPC151781
Remote Similarity	0.5958	NPC316181
Remote Similarity	0.5957	NPC470787
Remote Similarity	0.5957	NPC472540
Remote Similarity	0.5957	NPC315411
Remote Similarity	0.5957	NPC472539
Remote Similarity	0.5951	NPC214142
Remote Similarity	0.5951	NPC319232
Remote Similarity	0.5951	NPC24370
Remote Similarity	0.595	NPC79386
Remote Similarity	0.5947	NPC122427
Remote Similarity	0.5944	NPC322135
Remote Similarity	0.5936	NPC220852
Remote Similarity	0.5936	NPC284888
Remote Similarity	0.5931	NPC472541
Remote Similarity	0.5931	NPC472542
Remote Similarity	0.5929	NPC184680
Remote Similarity	0.5929	NPC240384
Remote Similarity	0.5927	NPC118559
Remote Similarity	0.5927	NPC304307
Remote Similarity	0.5927	NPC124920
Remote Similarity	0.5927	NPC34580
Remote Similarity	0.5927	NPC261251
Remote Similarity	0.5921	NPC117244
Remote Similarity	0.5921	NPC473763
Remote Similarity	0.592	NPC300114
Remote Similarity	0.5918	NPC314056
Remote Similarity	0.5915	NPC317572
Remote Similarity	0.5915	NPC143325
Remote Similarity	0.5915	NPC295548
Remote Similarity	0.5914	NPC315061
Remote Similarity	0.5913	NPC184933
Remote Similarity	0.5913	NPC59827
Remote Similarity	0.5911	NPC282103
Remote Similarity	0.5907	NPC471155
Remote Similarity	0.5907	NPC270918
Remote Similarity	0.5906	NPC470785
Remote Similarity	0.5906	NPC470784
Remote Similarity	0.5906	NPC474183
Remote Similarity	0.5905	NPC474916
Remote Similarity	0.5905	NPC472284
Remote Similarity	0.5904	NPC100547
Remote Similarity	0.5897	NPC98864
Remote Similarity	0.5896	NPC196718
Remote Similarity	0.5895	NPC56170
Remote Similarity	0.5892	NPC207866
Remote Similarity	0.5887	NPC472116
Remote Similarity	0.5885	NPC15384
Remote Similarity	0.5885	NPC244425
Remote Similarity	0.5882	NPC270241
Remote Similarity	0.588	NPC95240
Remote Similarity	0.588	NPC223409
Remote Similarity	0.5878	NPC128115
Remote Similarity	0.5878	NPC244543
Remote Similarity	0.5877	NPC329961
Remote Similarity	0.5868	NPC477979
Remote Similarity	0.5867	NPC470003
Remote Similarity	0.5866	NPC285343
Remote Similarity	0.5866	NPC177056
Remote Similarity	0.5866	NPC184225
Remote Similarity	0.5865	NPC225400
Remote Similarity	0.5865	NPC246303
Remote Similarity	0.5862	NPC181081
Remote Similarity	0.5859	NPC238242
Remote Similarity	0.5852	NPC478013
Remote Similarity	0.5851	NPC110182
Remote Similarity	0.5847	NPC476098
Remote Similarity	0.584	NPC470786
Remote Similarity	0.584	NPC472538
Remote Similarity	0.5839	NPC169716
Remote Similarity	0.5837	NPC254798
Remote Similarity	0.5837	NPC470548
Remote Similarity	0.5837	NPC248782
Remote Similarity	0.5837	NPC477527
Remote Similarity	0.5833	NPC321592
Remote Similarity	0.5833	NPC54803
Remote Similarity	0.5833	NPC102593
Remote Similarity	0.583	NPC220851
Remote Similarity	0.5829	NPC202198
Remote Similarity	0.5826	NPC204970
Remote Similarity	0.5822	NPC471785
Remote Similarity	0.582	NPC305984
Remote Similarity	0.5817	NPC326363
Remote Similarity	0.5813	NPC272174
Remote Similarity	0.5813	NPC323969
Remote Similarity	0.5811	NPC475607
Remote Similarity	0.581	NPC63279
Remote Similarity	0.581	NPC323752
Remote Similarity	0.5808	NPC144381
Remote Similarity	0.5806	NPC229893
Remote Similarity	0.5805	NPC57398
Remote Similarity	0.5804	NPC91179
Remote Similarity	0.5804	NPC28945
Remote Similarity	0.5802	NPC66191
Remote Similarity	0.5802	NPC314817
Remote Similarity	0.5802	NPC316297
Remote Similarity	0.5798	NPC472286
Remote Similarity	0.5798	NPC472287
Remote Similarity	0.5794	NPC315062
Remote Similarity	0.5794	NPC267853
Remote Similarity	0.5789	NPC474896
Remote Similarity	0.5789	NPC473815
Remote Similarity	0.5787	NPC182222
Remote Similarity	0.5787	NPC27904
Remote Similarity	0.5787	NPC33064
Remote Similarity	0.5787	NPC297642
Remote Similarity	0.5787	NPC316411
Remote Similarity	0.5787	NPC245055
Remote Similarity	0.5785	NPC474081
Remote Similarity	0.5783	NPC477526
Remote Similarity	0.5779	NPC470001
Remote Similarity	0.5779	NPC470002
Remote Similarity	0.5778	NPC270301
Remote Similarity	0.5771	NPC244897
Remote Similarity	0.5769	NPC306376
Remote Similarity	0.5766	NPC317362
Remote Similarity	0.5766	NPC318930
Remote Similarity	0.5766	NPC478011
Remote Similarity	0.5766	NPC31097
Remote Similarity	0.5766	NPC478012
Remote Similarity	0.5766	NPC475594
Remote Similarity	0.5764	NPC221873
Remote Similarity	0.576	NPC476231
Remote Similarity	0.5759	NPC475761
Remote Similarity	0.5756	NPC257511
Remote Similarity	0.5755	NPC27041
Remote Similarity	0.5755	NPC262166
Remote Similarity	0.5753	NPC209463
Remote Similarity	0.5753	NPC316224
Remote Similarity	0.5752	NPC470112
Remote Similarity	0.5752	NPC470903
Remote Similarity	0.5752	NPC243058
Remote Similarity	0.5752	NPC167763
Remote Similarity	0.5748	NPC141053
Remote Similarity	0.5747	NPC161801
Remote Similarity	0.5746	NPC150308
Remote Similarity	0.5745	NPC293917
Remote Similarity	0.5745	NPC314176
Remote Similarity	0.5742	NPC16188
Remote Similarity	0.5739	NPC471196
Remote Similarity	0.5739	NPC471195
Remote Similarity	0.5739	NPC174629
Remote Similarity	0.5738	NPC295898
Remote Similarity	0.5738	NPC478157
Remote Similarity	0.5737	NPC192712
Remote Similarity	0.5736	NPC148889
Remote Similarity	0.5734	NPC472923
Remote Similarity	0.5733	NPC153554
Remote Similarity	0.5732	NPC277350
Remote Similarity	0.5727	NPC203635

Drug Structure

NPD3307 OpenBabel08211703112D 34 35 0 0 1 0 0 0 0 0999 V2000 5.5550 -7.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 -4.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 -3.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0988 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1580 -2.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6173 -3.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7356 -3.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -6.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1950 -4.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2541 -4.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 -5.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7135 -5.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1415 -4.7242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0722 -3.3359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9160 -5.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1415 -3.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0809 -4.7242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7445 -2.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 -4.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8318 -5.6727 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8915 -5.4742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1950 -6.7287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0809 -3.6636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1905 -4.1752 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8915 -2.9137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 -2.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -1.5390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4450 -7.4787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0722 -5.0520 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5177 -3.1732 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.5303 -8.5393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1264 -0.5303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 -8.5393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 -8.5393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 19 1 0 0 0 0 3 19 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 9 2 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 22 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 1 0 0 0 14 18 1 6 0 0 0 14 19 1 0 0 0 0 14 23 1 0 0 0 0 15 21 2 3 0 0 0 15 24 1 0 0 0 0 16 23 1 0 0 0 0 16 25 2 0 0 0 0 17 23 1 0 0 0 0 17 29 1 1 0 0 0 18 26 2 0 0 0 0 18 27 1 0 0 0 0 19 29 1 0 0 0 0 22 28 1 0 0 0 0 27 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 M CHG 2 24 -1 30 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	434.06
ALogP	0.3984
MLogP	2.45
XLogP	2.757
HDA	6
HBD	1
Rotatable Bonds	10
TPSA	144.36
RO5 Violation	0