NPASS drugs

Drug Information

Drug ID:	NPD462
Drug Name:	Phenazopyridine Hydrochloride
Molecular Formula:	C11H11N5.ClH
Canonical SMILES:	N=c1ccc(c([nH]1)N)/N=N/c1ccccc1.Cl
Standard InCHI:	InChI=1S/C11H11N5.ClH/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8;/h1-7H,(H4,12,13,14);1H/b16-15+;
Standard InCHIKey:	QQBPIHBUCMDKFG-GEEYTBSJSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD462

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	1605
0.1-0.2	10153
0.2-0.3	12564
0.3-0.4	4761
0.4-0.5	1495
0.5-0.6	263
0.6-0.7	39
0.7-0.8	10
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	0.7615	NPC314141
Intermediate Similarity	0.7528	NPC301874
Intermediate Similarity	0.7471	NPC271732
Intermediate Similarity	0.7292	NPC229477
Intermediate Similarity	0.7282	NPC317642
Intermediate Similarity	0.7273	NPC92689
Intermediate Similarity	0.7234	NPC307456
Intermediate Similarity	0.7083	NPC15839
Intermediate Similarity	0.7083	NPC134825
Intermediate Similarity	0.7033	NPC66775
Remote Similarity	0.6852	NPC474430
Remote Similarity	0.6847	NPC164802
Remote Similarity	0.681	NPC125416
Remote Similarity	0.6765	NPC191444
Remote Similarity	0.6667	NPC176858
Remote Similarity	0.6634	NPC262295
Remote Similarity	0.6602	NPC78154
Remote Similarity	0.6571	NPC476483
Remote Similarity	0.6569	NPC30445
Remote Similarity	0.6569	NPC111233
Remote Similarity	0.6549	NPC302790
Remote Similarity	0.6505	NPC173991
Remote Similarity	0.6505	NPC315403
Remote Similarity	0.6476	NPC108800
Remote Similarity	0.6441	NPC288232
Remote Similarity	0.6415	NPC469330
Remote Similarity	0.6408	NPC297532
Remote Similarity	0.6372	NPC24060
Remote Similarity	0.6333	NPC313449
Remote Similarity	0.6311	NPC43655
Remote Similarity	0.6241	NPC125746
Remote Similarity	0.6218	NPC205652
Remote Similarity	0.6195	NPC328877
Remote Similarity	0.619	NPC240134
Remote Similarity	0.619	NPC107135
Remote Similarity	0.614	NPC313362
Remote Similarity	0.6134	NPC296163
Remote Similarity	0.6111	NPC322040
Remote Similarity	0.6094	NPC469949
Remote Similarity	0.6045	NPC216159
Remote Similarity	0.6034	NPC37584
Remote Similarity	0.6034	NPC434
Remote Similarity	0.6034	NPC79618
Remote Similarity	0.6032	NPC328683
Remote Similarity	0.6032	NPC283130
Remote Similarity	0.6031	NPC476685
Remote Similarity	0.6031	NPC476689
Remote Similarity	0.6031	NPC476687
Remote Similarity	0.6	NPC187036
Remote Similarity	0.5981	NPC476160
Remote Similarity	0.5972	NPC120070
Remote Similarity	0.5935	NPC192209
Remote Similarity	0.5929	NPC326792
Remote Similarity	0.5887	NPC143872
Remote Similarity	0.5877	NPC291610
Remote Similarity	0.5865	NPC101165
Remote Similarity	0.5846	NPC75999
Remote Similarity	0.5841	NPC213774
Remote Similarity	0.5826	NPC178681
Remote Similarity	0.582	NPC470550
Remote Similarity	0.5818	NPC7067
Remote Similarity	0.5816	NPC204141
Remote Similarity	0.5814	NPC474926
Remote Similarity	0.58	NPC325662
Remote Similarity	0.58	NPC98269
Remote Similarity	0.5797	NPC2823
Remote Similarity	0.5789	NPC22079
Remote Similarity	0.5776	NPC275467
Remote Similarity	0.5772	NPC317031
Remote Similarity	0.5772	NPC143156
Remote Similarity	0.5769	NPC252794
Remote Similarity	0.5769	NPC119677
Remote Similarity	0.5766	NPC108339
Remote Similarity	0.5763	NPC76327
Remote Similarity	0.5758	NPC226662
Remote Similarity	0.5743	NPC12857
Remote Similarity	0.5734	NPC114209
Remote Similarity	0.5726	NPC84268
Remote Similarity	0.5725	NPC145754
Remote Similarity	0.5714	NPC169016
Remote Similarity	0.5714	NPC77294
Remote Similarity	0.5702	NPC75496
Remote Similarity	0.5685	NPC232798
Remote Similarity	0.5674	NPC42483
Remote Similarity	0.5672	NPC207428
Remote Similarity	0.567	NPC219246
Remote Similarity	0.5669	NPC279385
Remote Similarity	0.5669	NPC179605
Remote Similarity	0.5667	NPC255721
Remote Similarity	0.5659	NPC41174
Remote Similarity	0.5652	NPC70201
Remote Similarity	0.563	NPC172170
Remote Similarity	0.563	NPC20322
Remote Similarity	0.5625	NPC103292
Remote Similarity	0.562	NPC9336
Remote Similarity	0.5607	NPC258046
Remote Similarity	0.5606	NPC250361
Remote Similarity	0.56	NPC147957

Drug Structure

NPD462 OpenBabel08201723202D 21 21 0 0 0 0 0 0 0 0999 V2000 7.4282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6061 -2.4302 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 8 2 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	213.10
ALogP	-0.8351
MLogP	2.12
XLogP	4.032
HDA	5
HBD	3
Rotatable Bonds	3
TPSA	86.62
RO5 Violation	0