NPASS drugs

Drug Information

Drug ID:	NPD1261
Drug Name:	Isoxicam
Molecular Formula:	C14H13N3O5S
Canonical SMILES:	Cc1o[nH]c(=NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)c1
Standard InCHI:	InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)
Standard InCHIKey:	YYUAYBYLJSNDCX-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1261

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	131
0.1-0.2	1654
0.2-0.3	8112
0.3-0.4	9566
0.4-0.5	10516
0.5-0.6	895
0.6-0.7	16
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	0.6894	NPC328793
Remote Similarity	0.6558	NPC474473
Remote Similarity	0.6323	NPC32858
Remote Similarity	0.6323	NPC194857
Remote Similarity	0.628	NPC13470
Remote Similarity	0.6258	NPC119569
Remote Similarity	0.625	NPC474479
Remote Similarity	0.6196	NPC473804
Remote Similarity	0.6114	NPC315388
Remote Similarity	0.6103	NPC317400
Remote Similarity	0.6093	NPC324702
Remote Similarity	0.6093	NPC473050
Remote Similarity	0.6093	NPC473051
Remote Similarity	0.6048	NPC20755
Remote Similarity	0.6038	NPC184437
Remote Similarity	0.6	NPC476249
Remote Similarity	0.5985	NPC198747
Remote Similarity	0.5985	NPC3371
Remote Similarity	0.5975	NPC166624
Remote Similarity	0.5964	NPC311658
Remote Similarity	0.5963	NPC138365
Remote Similarity	0.5942	NPC33168
Remote Similarity	0.5924	NPC469666
Remote Similarity	0.5906	NPC471132
Remote Similarity	0.5901	NPC29650
Remote Similarity	0.5887	NPC318154
Remote Similarity	0.5878	NPC476048
Remote Similarity	0.585	NPC275410
Remote Similarity	0.5844	NPC268348
Remote Similarity	0.5839	NPC118202
Remote Similarity	0.5839	NPC184465
Remote Similarity	0.5833	NPC471447
Remote Similarity	0.5828	NPC77992
Remote Similarity	0.5828	NPC313694
Remote Similarity	0.5828	NPC242159
Remote Similarity	0.5823	NPC81092
Remote Similarity	0.5823	NPC103605
Remote Similarity	0.5814	NPC123011
Remote Similarity	0.5814	NPC473580
Remote Similarity	0.5814	NPC256689
Remote Similarity	0.5813	NPC325479
Remote Similarity	0.5786	NPC226662
Remote Similarity	0.5779	NPC86966
Remote Similarity	0.5774	NPC83790
Remote Similarity	0.5774	NPC128237
Remote Similarity	0.5771	NPC469243
Remote Similarity	0.5771	NPC475544
Remote Similarity	0.5766	NPC265521
Remote Similarity	0.5758	NPC476989
Remote Similarity	0.5754	NPC208280
Remote Similarity	0.5752	NPC283760
Remote Similarity	0.5747	NPC326349
Remote Similarity	0.5747	NPC323336
Remote Similarity	0.5743	NPC163674
Remote Similarity	0.5743	NPC475013
Remote Similarity	0.5743	NPC227553
Remote Similarity	0.5742	NPC27581
Remote Similarity	0.5724	NPC311737
Remote Similarity	0.5724	NPC38458
Remote Similarity	0.5714	NPC112823
Remote Similarity	0.5714	NPC476687
Remote Similarity	0.5714	NPC326966
Remote Similarity	0.5714	NPC476689
Remote Similarity	0.5714	NPC476685
Remote Similarity	0.5707	NPC181905
Remote Similarity	0.5699	NPC471785
Remote Similarity	0.5695	NPC235421
Remote Similarity	0.5687	NPC325651
Remote Similarity	0.5682	NPC146703
Remote Similarity	0.5679	NPC328070
Remote Similarity	0.5677	NPC273830
Remote Similarity	0.5677	NPC71684
Remote Similarity	0.5674	NPC223207
Remote Similarity	0.5674	NPC107619
Remote Similarity	0.5669	NPC22746
Remote Similarity	0.5667	NPC129486
Remote Similarity	0.5667	NPC1986
Remote Similarity	0.5667	NPC474544
Remote Similarity	0.5659	NPC475532
Remote Similarity	0.5658	NPC239357
Remote Similarity	0.5658	NPC82963
Remote Similarity	0.5658	NPC258992
Remote Similarity	0.5655	NPC471680
Remote Similarity	0.5649	NPC319950
Remote Similarity	0.5642	NPC471130
Remote Similarity	0.5642	NPC304074
Remote Similarity	0.5642	NPC290755
Remote Similarity	0.5642	NPC471771
Remote Similarity	0.5638	NPC181390
Remote Similarity	0.5633	NPC171372
Remote Similarity	0.5629	NPC468984
Remote Similarity	0.5628	NPC165285
Remote Similarity	0.5625	NPC313722
Remote Similarity	0.5625	NPC178902
Remote Similarity	0.5621	NPC254088
Remote Similarity	0.562	NPC258627
Remote Similarity	0.5618	NPC88970
Remote Similarity	0.5617	NPC257390
Remote Similarity	0.5614	NPC254798
Remote Similarity	0.5613	NPC41801
Remote Similarity	0.5608	NPC470127
Remote Similarity	0.5605	NPC477163
Remote Similarity	0.5602	NPC48202
Remote Similarity	0.5602	NPC153007

Drug Structure

NPD1261 OpenBabel08211700192D 25 27 0 0 0 0 0 0 0 0999 V2000 -4.9535 4.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 1.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 2.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5856 0.6151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 17 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 9 2 0 0 0 0 6 10 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 23 1 0 0 0 0 11 15 2 3 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 20 23 2 0 0 0 0 21 23 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002715
DrugBank	DB08942
ChEMBL	CHEMBL53292
IUPHAR/BPS
PharmaGKB
KEGG Drug	D04639
PubChem CID
ChEBI	76163
CAS Number	34552-84-6

Drug Properties

Molecular Weight	335.06
ALogP	-2.4229
MLogP	2.01
XLogP	3.197
HDA	6
HBD	2
Rotatable Bonds	5
TPSA	116.68
RO5 Violation	0