NPASS drugs

Drug Information

Drug ID:	NPD3353
Drug Name:	Folic Acid
Molecular Formula:	C19H19N7O6
Canonical SMILES:	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(O)nc(=N)[nH]2
Standard InCHI:	InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
Standard InCHIKey:	OVBPIULPVIDEAO-LBPRGKRZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3353

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	339
0.1-0.2	3631
0.2-0.3	11238
0.3-0.4	11427
0.4-0.5	1738
0.5-0.6	1888
0.6-0.7	608
0.7-0.8	19
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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
High Similarity	1.0	NPC147983
High Similarity	1.0	NPC177996
Intermediate Similarity	0.7979	NPC248862
Intermediate Similarity	0.7979	NPC328611
Intermediate Similarity	0.7897	NPC14849
Intermediate Similarity	0.7857	NPC147298
Intermediate Similarity	0.7857	NPC131450
Intermediate Similarity	0.7857	NPC182057
Intermediate Similarity	0.7227	NPC471194
Intermediate Similarity	0.7227	NPC471193
Intermediate Similarity	0.7182	NPC72956
Intermediate Similarity	0.7149	NPC153980
Intermediate Similarity	0.7149	NPC6865
Intermediate Similarity	0.713	NPC471192
Intermediate Similarity	0.7104	NPC54981
Intermediate Similarity	0.709	NPC74619
Intermediate Similarity	0.7064	NPC473376
Intermediate Similarity	0.7056	NPC116622
Intermediate Similarity	0.7046	NPC295452
Intermediate Similarity	0.7046	NPC171393
Intermediate Similarity	0.7019	NPC285923
Remote Similarity	0.697	NPC476491
Remote Similarity	0.6968	NPC71238
Remote Similarity	0.6957	NPC40530
Remote Similarity	0.6957	NPC314281
Remote Similarity	0.6938	NPC228835
Remote Similarity	0.6923	NPC89987
Remote Similarity	0.6913	NPC229893
Remote Similarity	0.6913	NPC64216
Remote Similarity	0.691	NPC69843
Remote Similarity	0.6897	NPC323244
Remote Similarity	0.6895	NPC57398
Remote Similarity	0.6892	NPC116555
Remote Similarity	0.6872	NPC238945
Remote Similarity	0.6851	NPC328924
Remote Similarity	0.6849	NPC471944
Remote Similarity	0.6847	NPC41717
Remote Similarity	0.684	NPC17059
Remote Similarity	0.6827	NPC11126
Remote Similarity	0.6822	NPC210123
Remote Similarity	0.6816	NPC476524
Remote Similarity	0.6814	NPC282247
Remote Similarity	0.6814	NPC54744
Remote Similarity	0.6806	NPC202812
Remote Similarity	0.6787	NPC317701
Remote Similarity	0.6786	NPC472070
Remote Similarity	0.6777	NPC477003
Remote Similarity	0.6777	NPC207851
Remote Similarity	0.6771	NPC243850
Remote Similarity	0.6769	NPC281049
Remote Similarity	0.6767	NPC476817
Remote Similarity	0.6725	NPC267811
Remote Similarity	0.6714	NPC62749
Remote Similarity	0.6712	NPC474916
Remote Similarity	0.6711	NPC477979
Remote Similarity	0.671	NPC272174
Remote Similarity	0.6696	NPC470786
Remote Similarity	0.6696	NPC471155
Remote Similarity	0.6683	NPC154478
Remote Similarity	0.668	NPC477420
Remote Similarity	0.668	NPC477418
Remote Similarity	0.6667	NPC84317
Remote Similarity	0.6667	NPC311282
Remote Similarity	0.6667	NPC273532
Remote Similarity	0.6667	NPC270241
Remote Similarity	0.6667	NPC99939
Remote Similarity	0.6667	NPC308931
Remote Similarity	0.6652	NPC471191
Remote Similarity	0.6652	NPC225400
Remote Similarity	0.6636	NPC94752
Remote Similarity	0.6623	NPC118940
Remote Similarity	0.6623	NPC469717
Remote Similarity	0.6622	NPC472538
Remote Similarity	0.6621	NPC79356
Remote Similarity	0.6621	NPC102592
Remote Similarity	0.6621	NPC472540
Remote Similarity	0.6621	NPC470787
Remote Similarity	0.6621	NPC472539
Remote Similarity	0.662	NPC83111
Remote Similarity	0.662	NPC469489
Remote Similarity	0.662	NPC21429
Remote Similarity	0.6609	NPC474896
Remote Similarity	0.6606	NPC103361
Remote Similarity	0.6606	NPC293917
Remote Similarity	0.6605	NPC278434
Remote Similarity	0.6593	NPC266249
Remote Similarity	0.6593	NPC476525
Remote Similarity	0.6592	NPC472069
Remote Similarity	0.6592	NPC472062
Remote Similarity	0.6592	NPC472063
Remote Similarity	0.6591	NPC141454
Remote Similarity	0.6591	NPC472541
Remote Similarity	0.6591	NPC473814
Remote Similarity	0.6591	NPC472542
Remote Similarity	0.6591	NPC74153
Remote Similarity	0.6591	NPC78767
Remote Similarity	0.6588	NPC256268
Remote Similarity	0.6588	NPC283219
Remote Similarity	0.6587	NPC302647
Remote Similarity	0.6586	NPC314882
Remote Similarity	0.6581	NPC478141
Remote Similarity	0.6581	NPC327095
Remote Similarity	0.6581	NPC312942
Remote Similarity	0.6581	NPC31097
Remote Similarity	0.6579	NPC320968
Remote Similarity	0.6579	NPC82370
Remote Similarity	0.6578	NPC472064
Remote Similarity	0.6575	NPC93390
Remote Similarity	0.6573	NPC243058
Remote Similarity	0.6567	NPC251391
Remote Similarity	0.656	NPC216550
Remote Similarity	0.6558	NPC476527
Remote Similarity	0.6557	NPC73994
Remote Similarity	0.6557	NPC16659
Remote Similarity	0.6553	NPC40455
Remote Similarity	0.6549	NPC244741
Remote Similarity	0.6544	NPC324091
Remote Similarity	0.6542	NPC203635
Remote Similarity	0.654	NPC219848
Remote Similarity	0.654	NPC186351
Remote Similarity	0.6537	NPC470731
Remote Similarity	0.6537	NPC470732
Remote Similarity	0.6535	NPC123839
Remote Similarity	0.6535	NPC120070
Remote Similarity	0.6532	NPC313421
Remote Similarity	0.6532	NPC284338
Remote Similarity	0.653	NPC473821
Remote Similarity	0.6525	NPC19170
Remote Similarity	0.6524	NPC315804
Remote Similarity	0.6524	NPC313804
Remote Similarity	0.6524	NPC469938
Remote Similarity	0.6514	NPC476460
Remote Similarity	0.6512	NPC133003
Remote Similarity	0.6509	NPC248041
Remote Similarity	0.6509	NPC265710
Remote Similarity	0.6509	NPC126709
Remote Similarity	0.6508	NPC63109
Remote Similarity	0.65	NPC135950
Remote Similarity	0.6495	NPC270834
Remote Similarity	0.6491	NPC478158
Remote Similarity	0.6489	NPC165599
Remote Similarity	0.6482	NPC302159
Remote Similarity	0.6482	NPC478006
Remote Similarity	0.6481	NPC90415
Remote Similarity	0.648	NPC471536
Remote Similarity	0.6479	NPC24864
Remote Similarity	0.6479	NPC61011
Remote Similarity	0.6479	NPC91179
Remote Similarity	0.6476	NPC477976
Remote Similarity	0.6473	NPC98864
Remote Similarity	0.6471	NPC213914
Remote Similarity	0.6466	NPC322064
Remote Similarity	0.6465	NPC46895
Remote Similarity	0.6463	NPC316224
Remote Similarity	0.6462	NPC217372
Remote Similarity	0.6462	NPC15573
Remote Similarity	0.6462	NPC240088
Remote Similarity	0.6462	NPC473380
Remote Similarity	0.6462	NPC183662
Remote Similarity	0.6459	NPC315467
Remote Similarity	0.6458	NPC475969
Remote Similarity	0.6458	NPC475859
Remote Similarity	0.6458	NPC474877
Remote Similarity	0.6455	NPC326422
Remote Similarity	0.6446	NPC182222
Remote Similarity	0.6445	NPC203468
Remote Similarity	0.6445	NPC149155
Remote Similarity	0.6445	NPC110500
Remote Similarity	0.6445	NPC469529
Remote Similarity	0.6444	NPC182507
Remote Similarity	0.6444	NPC297862
Remote Similarity	0.6444	NPC156003
Remote Similarity	0.6441	NPC220851
Remote Similarity	0.6441	NPC106824
Remote Similarity	0.6441	NPC167710
Remote Similarity	0.6438	NPC472285
Remote Similarity	0.6438	NPC471197
Remote Similarity	0.6438	NPC473763
Remote Similarity	0.6438	NPC27041
Remote Similarity	0.6438	NPC117244
Remote Similarity	0.6438	NPC312645
Remote Similarity	0.6434	NPC478009
Remote Similarity	0.6434	NPC478010
Remote Similarity	0.6432	NPC478039
Remote Similarity	0.6432	NPC472065
Remote Similarity	0.6432	NPC219336
Remote Similarity	0.6425	NPC294693
Remote Similarity	0.6425	NPC113056
Remote Similarity	0.6425	NPC138293
Remote Similarity	0.6422	NPC478157
Remote Similarity	0.6422	NPC213629
Remote Similarity	0.6422	NPC321708
Remote Similarity	0.6418	NPC282531
Remote Similarity	0.6418	NPC123906
Remote Similarity	0.6417	NPC477176
Remote Similarity	0.6417	NPC470730
Remote Similarity	0.6417	NPC477175
Remote Similarity	0.6417	NPC470729
Remote Similarity	0.6416	NPC143325
Remote Similarity	0.6415	NPC267885

Drug Structure

NPD3353 OpenBabel08211703112D 39 41 0 0 1 0 0 0 0 0999 V2000 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0622 1.5000 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 6.9282 5.0000 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 8.6603 3.0000 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 -1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 2 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 10 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 22 2 0 0 0 0 9 16 1 0 0 0 0 10 21 1 0 0 0 0 11 23 2 0 0 0 0 12 5 1 6 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 13 27 2 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 15 22 1 0 0 0 0 15 25 1 0 0 0 0 16 24 1 0 0 0 0 16 29 2 0 0 0 0 17 26 2 0 0 0 0 17 30 1 0 0 0 0 18 31 2 0 0 0 0 18 32 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 28 37 1 0 0 0 0 30 38 1 0 0 0 0 32 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001309
DrugBank	DB00158
ChEMBL	CHEMBL1622
IUPHAR/BPS
PharmaGKB	PA449692
KEGG Drug	D00070
PubChem CID	6037
ChEBI	27470
CAS Number	59-30-3

Drug Properties

Molecular Weight	441.14
ALogP	-2.6195
MLogP	2.12
XLogP	0.045
HDA	13
HBD	7
Rotatable Bonds	13
TPSA	209.98
RO5 Violation	2