NPASS drugs

Drug Information

Drug ID:	NPD1978
Drug Name:	Cephalothin Sodium
Molecular Formula:	C16H16N2O6S2.Na
Canonical SMILES:	CC(=O)OCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)N=C(Cc1cccs1)[O-].[Na+]
Standard InCHI:	InChI=1S/C16H16N2O6S2.Na/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10;/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23);/q;+1/p-1/t12-,15-;/m1./s1
Standard InCHIKey:	VUFGUVLLDPOSBC-XRZFDKQNSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1978

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	111
0.1-0.2	1865
0.2-0.3	7706
0.3-0.4	16818
0.4-0.5	3933
0.5-0.6	425
0.6-0.7	31
0.7-0.8	1
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	0.7484	NPC13470
Remote Similarity	0.6987	NPC468984
Remote Similarity	0.6906	NPC190955
Remote Similarity	0.6824	NPC315388
Remote Similarity	0.6791	NPC143325
Remote Similarity	0.6413	NPC122427
Remote Similarity	0.6413	NPC329961
Remote Similarity	0.638	NPC471680
Remote Similarity	0.6344	NPC165538
Remote Similarity	0.628	NPC322878
Remote Similarity	0.6266	NPC246079
Remote Similarity	0.6228	NPC283783
Remote Similarity	0.6216	NPC288109
Remote Similarity	0.6214	NPC11466
Remote Similarity	0.6205	NPC128237
Remote Similarity	0.6205	NPC83790
Remote Similarity	0.6168	NPC105717
Remote Similarity	0.6139	NPC300315
Remote Similarity	0.6111	NPC317725
Remote Similarity	0.6111	NPC317362
Remote Similarity	0.6111	NPC475350
Remote Similarity	0.6111	NPC145178
Remote Similarity	0.6111	NPC326407
Remote Similarity	0.6111	NPC318930
Remote Similarity	0.6111	NPC14877
Remote Similarity	0.6108	NPC135121
Remote Similarity	0.6084	NPC201244
Remote Similarity	0.6084	NPC477217
Remote Similarity	0.6024	NPC315283
Remote Similarity	0.6024	NPC314388
Remote Similarity	0.6023	NPC286551
Remote Similarity	0.602	NPC251036
Remote Similarity	0.5988	NPC313867
Remote Similarity	0.5988	NPC316008
Remote Similarity	0.5976	NPC89489
Remote Similarity	0.5976	NPC77992
Remote Similarity	0.5957	NPC4910
Remote Similarity	0.5957	NPC120203
Remote Similarity	0.5957	NPC329731
Remote Similarity	0.5952	NPC314358
Remote Similarity	0.5929	NPC144780
Remote Similarity	0.5915	NPC471265
Remote Similarity	0.5915	NPC127741
Remote Similarity	0.5915	NPC471264
Remote Similarity	0.5914	NPC161143
Remote Similarity	0.5912	NPC166487
Remote Similarity	0.5906	NPC7817
Remote Similarity	0.5906	NPC475168
Remote Similarity	0.5904	NPC269398
Remote Similarity	0.5904	NPC263493
Remote Similarity	0.5899	NPC300455
Remote Similarity	0.5893	NPC266741
Remote Similarity	0.5879	NPC470884
Remote Similarity	0.5879	NPC178662
Remote Similarity	0.5879	NPC476133
Remote Similarity	0.5879	NPC92784
Remote Similarity	0.5879	NPC98424
Remote Similarity	0.5864	NPC477526
Remote Similarity	0.5858	NPC81026
Remote Similarity	0.5855	NPC184933
Remote Similarity	0.5855	NPC59827
Remote Similarity	0.5851	NPC96016
Remote Similarity	0.5841	NPC475196
Remote Similarity	0.5833	NPC202521
Remote Similarity	0.5824	NPC145113
Remote Similarity	0.5824	NPC225648
Remote Similarity	0.5824	NPC329761
Remote Similarity	0.5817	NPC239357
Remote Similarity	0.5805	NPC470902
Remote Similarity	0.5799	NPC209509
Remote Similarity	0.5789	NPC32356
Remote Similarity	0.5782	NPC475086
Remote Similarity	0.5779	NPC75498
Remote Similarity	0.5774	NPC161069
Remote Similarity	0.5769	NPC476990
Remote Similarity	0.5765	NPC477527
Remote Similarity	0.5759	NPC477163
Remote Similarity	0.5759	NPC6975
Remote Similarity	0.5723	NPC68865
Remote Similarity	0.5722	NPC472923
Remote Similarity	0.5714	NPC168113
Remote Similarity	0.5714	NPC39431
Remote Similarity	0.5706	NPC5620
Remote Similarity	0.5696	NPC252878
Remote Similarity	0.5695	NPC475013
Remote Similarity	0.568	NPC176226
Remote Similarity	0.568	NPC197682
Remote Similarity	0.568	NPC139326
Remote Similarity	0.5679	NPC469666
Remote Similarity	0.5672	NPC257511
Remote Similarity	0.5669	NPC476183
Remote Similarity	0.566	NPC46427
Remote Similarity	0.5658	NPC273814
Remote Similarity	0.5655	NPC239762
Remote Similarity	0.5655	NPC163392
Remote Similarity	0.5647	NPC476978
Remote Similarity	0.5641	NPC220698
Remote Similarity	0.564	NPC138775
Remote Similarity	0.564	NPC311658
Remote Similarity	0.5633	NPC476184
Remote Similarity	0.5633	NPC476281
Remote Similarity	0.5632	NPC119481
Remote Similarity	0.5628	NPC24990
Remote Similarity	0.5621	NPC476048
Remote Similarity	0.5621	NPC469426
Remote Similarity	0.5621	NPC469427
Remote Similarity	0.5618	NPC323336
Remote Similarity	0.5618	NPC326349
Remote Similarity	0.5613	NPC14672
Remote Similarity	0.5613	NPC315276
Remote Similarity	0.5613	NPC470544
Remote Similarity	0.5613	NPC285926
Remote Similarity	0.5612	NPC239660
Remote Similarity	0.5612	NPC106235
Remote Similarity	0.561	NPC130309
Remote Similarity	0.5607	NPC240848
Remote Similarity	0.5607	NPC189908
Remote Similarity	0.5607	NPC9373
Remote Similarity	0.56	NPC162104

Drug Structure

NPD1978 OpenBabel08211701392D 28 29 0 0 1 0 0 0 0 0999 V2000 8.6117 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7588 -2.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7574 -2.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0817 -3.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6117 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7456 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4777 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7456 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 -3.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3406 -4.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0136 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8796 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0136 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0136 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8796 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3065 -5.2071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0136 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3437 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6335 -5.6554 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3065 -2.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7456 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0136 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4777 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3387 -4.3529 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8796 -5.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 -2.0949 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 6.0136 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 10 2 0 0 0 0 4 25 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 19 2 0 0 0 0 8 24 1 0 0 0 0 9 13 2 0 0 0 0 10 25 1 0 0 0 0 11 17 2 3 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 6 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 18 1 0 0 0 0 14 21 2 0 0 0 0 15 18 1 0 0 0 0 15 26 1 6 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 23 28 1 0 0 0 0 M CHG 2 20 -1 27 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	395.04
ALogP	-0.6755
MLogP	2.12
XLogP	0.385
HDA	8
HBD	1
Rotatable Bonds	10
TPSA	172.87
RO5 Violation	0