NPASS drugs

Drug Information

Drug ID:	NPD3270
Drug Name:	Dicloxacillin Sodium
Molecular Formula:	C19H17Cl2N3O5S.Na.H2O
Canonical SMILES:	OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N=C(c1c(C)onc1c1c(Cl)cccc1Cl)[O-].O.[Na+]
Standard InCHI:	InChI=1S/C19H17Cl2N3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1
Standard InCHIKey:	SIGZQNJITOWQEF-VICXVTCVSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3270

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	279
0.1-0.2	2255
0.2-0.3	10018
0.3-0.4	8657
0.4-0.5	7993
0.5-0.6	1660
0.6-0.7	28
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	0.6653	NPC478141
Remote Similarity	0.6493	NPC315388
Remote Similarity	0.635	NPC468984
Remote Similarity	0.6324	NPC13470
Remote Similarity	0.6301	NPC477516
Remote Similarity	0.6274	NPC189116
Remote Similarity	0.6245	NPC194740
Remote Similarity	0.6232	NPC264400
Remote Similarity	0.6215	NPC477588
Remote Similarity	0.6215	NPC477590
Remote Similarity	0.6215	NPC477586
Remote Similarity	0.6215	NPC477585
Remote Similarity	0.621	NPC323198
Remote Similarity	0.6194	NPC119006
Remote Similarity	0.6187	NPC315893
Remote Similarity	0.6187	NPC316110
Remote Similarity	0.6187	NPC313587
Remote Similarity	0.6169	NPC475196
Remote Similarity	0.6144	NPC475350
Remote Similarity	0.6144	NPC14877
Remote Similarity	0.6144	NPC145178
Remote Similarity	0.6135	NPC477589
Remote Similarity	0.6135	NPC477587
Remote Similarity	0.6121	NPC471944
Remote Similarity	0.6116	NPC475609
Remote Similarity	0.6096	NPC35042
Remote Similarity	0.6067	NPC251036
Remote Similarity	0.6018	NPC329731
Remote Similarity	0.5992	NPC322064
Remote Similarity	0.5984	NPC269270
Remote Similarity	0.5964	NPC39822
Remote Similarity	0.5959	NPC14686
Remote Similarity	0.5956	NPC302235
Remote Similarity	0.5947	NPC4910
Remote Similarity	0.5943	NPC303658
Remote Similarity	0.5932	NPC75498
Remote Similarity	0.5918	NPC315804
Remote Similarity	0.5918	NPC313804
Remote Similarity	0.5916	NPC153400
Remote Similarity	0.5913	NPC83790
Remote Similarity	0.5913	NPC128237
Remote Similarity	0.5907	NPC472259
Remote Similarity	0.5905	NPC472539
Remote Similarity	0.5905	NPC470787
Remote Similarity	0.5905	NPC472540
Remote Similarity	0.5887	NPC314633
Remote Similarity	0.588	NPC472542
Remote Similarity	0.588	NPC186351
Remote Similarity	0.588	NPC472541
Remote Similarity	0.5873	NPC14288
Remote Similarity	0.5865	NPC317572
Remote Similarity	0.5865	NPC295548
Remote Similarity	0.5862	NPC184933
Remote Similarity	0.5862	NPC59827
Remote Similarity	0.5858	NPC471155
Remote Similarity	0.5857	NPC315411
Remote Similarity	0.5853	NPC289776
Remote Similarity	0.5853	NPC191863
Remote Similarity	0.5853	NPC133470
Remote Similarity	0.5844	NPC165538
Remote Similarity	0.5844	NPC316181
Remote Similarity	0.5844	NPC207866
Remote Similarity	0.5844	NPC56170
Remote Similarity	0.5844	NPC74562
Remote Similarity	0.5844	NPC151781
Remote Similarity	0.584	NPC214142
Remote Similarity	0.584	NPC319232
Remote Similarity	0.584	NPC24370
Remote Similarity	0.5837	NPC244425
Remote Similarity	0.5837	NPC15384
Remote Similarity	0.5837	NPC79386
Remote Similarity	0.5833	NPC270241
Remote Similarity	0.5833	NPC322135
Remote Similarity	0.5827	NPC220852
Remote Similarity	0.5827	NPC284888
Remote Similarity	0.5826	NPC122427
Remote Similarity	0.582	NPC240384
Remote Similarity	0.582	NPC184680
Remote Similarity	0.5817	NPC124920
Remote Similarity	0.5817	NPC261251
Remote Similarity	0.5817	NPC118559
Remote Similarity	0.5817	NPC34580
Remote Similarity	0.5817	NPC304307
Remote Similarity	0.5816	NPC225400
Remote Similarity	0.5816	NPC315061
Remote Similarity	0.5816	NPC246303
Remote Similarity	0.5815	NPC314056
Remote Similarity	0.581	NPC300114
Remote Similarity	0.5802	NPC110182
Remote Similarity	0.5801	NPC117244
Remote Similarity	0.5801	NPC473763
Remote Similarity	0.5798	NPC474183
Remote Similarity	0.5798	NPC470785
Remote Similarity	0.5798	NPC143325
Remote Similarity	0.5798	NPC470784
Remote Similarity	0.5794	NPC100547
Remote Similarity	0.5792	NPC472538
Remote Similarity	0.5792	NPC470786
Remote Similarity	0.5792	NPC270918
Remote Similarity	0.5789	NPC282103
Remote Similarity	0.5787	NPC196718
Remote Similarity	0.5787	NPC474916
Remote Similarity	0.5787	NPC477527
Remote Similarity	0.5787	NPC472284
Remote Similarity	0.5785	NPC470548
Remote Similarity	0.5781	NPC98864
Remote Similarity	0.5776	NPC204970
Remote Similarity	0.5775	NPC202198
Remote Similarity	0.5774	NPC244543
Remote Similarity	0.5771	NPC223409
Remote Similarity	0.5771	NPC471785
Remote Similarity	0.5771	NPC95240
Remote Similarity	0.5769	NPC472116
Remote Similarity	0.5766	NPC128115
Remote Similarity	0.5759	NPC177056
Remote Similarity	0.5759	NPC285343
Remote Similarity	0.5759	NPC184225
Remote Similarity	0.5759	NPC475607
Remote Similarity	0.5758	NPC329961
Remote Similarity	0.5758	NPC181081
Remote Similarity	0.5755	NPC477979
Remote Similarity	0.5751	NPC478013
Remote Similarity	0.5748	NPC315062
Remote Similarity	0.5746	NPC470003
Remote Similarity	0.5744	NPC169716
Remote Similarity	0.5742	NPC316411
Remote Similarity	0.5739	NPC238242
Remote Similarity	0.5739	NPC473815
Remote Similarity	0.5734	NPC27904
Remote Similarity	0.5733	NPC477526
Remote Similarity	0.5733	NPC474081
Remote Similarity	0.5732	NPC470002
Remote Similarity	0.5732	NPC470001
Remote Similarity	0.5732	NPC476098
Remote Similarity	0.5727	NPC270301
Remote Similarity	0.5725	NPC102593
Remote Similarity	0.5725	NPC244897
Remote Similarity	0.5725	NPC54803
Remote Similarity	0.5725	NPC321592
Remote Similarity	0.572	NPC248782
Remote Similarity	0.572	NPC220851
Remote Similarity	0.5714	NPC318930
Remote Similarity	0.5714	NPC317362
Remote Similarity	0.5714	NPC475594
Remote Similarity	0.5709	NPC326363
Remote Similarity	0.5709	NPC305984
Remote Similarity	0.5708	NPC475761
Remote Similarity	0.5708	NPC254798
Remote Similarity	0.5708	NPC257511
Remote Similarity	0.5703	NPC63279
Remote Similarity	0.5703	NPC272174
Remote Similarity	0.5703	NPC323752
Remote Similarity	0.5703	NPC323969
Remote Similarity	0.5702	NPC470903
Remote Similarity	0.5702	NPC470112
Remote Similarity	0.5702	NPC167763
Remote Similarity	0.5701	NPC262166
Remote Similarity	0.5701	NPC209463
Remote Similarity	0.5698	NPC28945
Remote Similarity	0.5697	NPC229893
Remote Similarity	0.5696	NPC150308
Remote Similarity	0.5692	NPC192712
Remote Similarity	0.5691	NPC66191
Remote Similarity	0.5691	NPC316297
Remote Similarity	0.5691	NPC314817
Remote Similarity	0.569	NPC471196
Remote Similarity	0.569	NPC144381
Remote Similarity	0.569	NPC174629
Remote Similarity	0.569	NPC57398
Remote Similarity	0.569	NPC471195
Remote Similarity	0.5687	NPC16188
Remote Similarity	0.5686	NPC267853
Remote Similarity	0.5685	NPC472286
Remote Similarity	0.5685	NPC472287
Remote Similarity	0.5683	NPC91179
Remote Similarity	0.5683	NPC153554
Remote Similarity	0.5682	NPC472923
Remote Similarity	0.5681	NPC33064
Remote Similarity	0.5681	NPC297642
Remote Similarity	0.5681	NPC182222
Remote Similarity	0.5681	NPC245055
Remote Similarity	0.568	NPC474896
Remote Similarity	0.5679	NPC61038
Remote Similarity	0.5675	NPC122886
Remote Similarity	0.5668	NPC478012
Remote Similarity	0.5668	NPC478011
Remote Similarity	0.5667	NPC471680
Remote Similarity	0.5662	NPC241794
Remote Similarity	0.5657	NPC31097
Remote Similarity	0.5656	NPC476651
Remote Similarity	0.5654	NPC233702
Remote Similarity	0.5654	NPC306376
Remote Similarity	0.5649	NPC316224
Remote Similarity	0.5647	NPC221873
Remote Similarity	0.5647	NPC314176
Remote Similarity	0.5645	NPC246658
Remote Similarity	0.5645	NPC27041
Remote Similarity	0.5644	NPC326407
Remote Similarity	0.5644	NPC317725
Remote Similarity	0.5644	NPC161801

Drug Structure

NPD3270 OpenBabel08211703112D 35 36 0 0 1 0 0 0 0 0999 V2000 6.1296 -7.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 -4.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 -3.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6238 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1840 -4.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5966 -3.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0461 -7.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7170 -5.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1297 -4.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2070 -6.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6899 -5.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2229 -6.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0316 -4.5967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0248 -3.2502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7524 -5.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0316 -3.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0030 -4.5967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7069 -2.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4202 -4.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2772 -6.2438 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1025 -4.6262 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7589 -5.3240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6899 -7.2679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0030 -3.5681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0186 -4.0642 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7589 -2.8408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7008 -2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3952 -1.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9626 -7.9953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0248 -4.9145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4489 -3.2121 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.5294 -9.0541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0773 -0.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 -9.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 -9.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 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 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 29 1 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 23 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 1 0 0 0 14 18 1 6 0 0 0 14 19 1 0 0 0 0 14 24 1 0 0 0 0 15 22 2 3 0 0 0 15 25 1 0 0 0 0 16 24 1 0 0 0 0 16 26 2 0 0 0 0 17 24 1 0 0 0 0 17 30 1 1 0 0 0 18 27 2 0 0 0 0 18 28 1 0 0 0 0 19 30 1 0 0 0 0 23 29 1 0 0 0 0 28 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 M CHG 2 25 -1 31 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	468.02
ALogP	1.1427
MLogP	2.34
XLogP	2.642
HDA	6
HBD	1
Rotatable Bonds	11
TPSA	144.36
RO5 Violation	0