NPASS drugs

Drug Information

Drug ID:	NPD4092
Drug Name:	Levomefolic Acid
Molecular Formula:	C20H25N7O6
Canonical SMILES:	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1C)c(O)nc(=N)[nH]2
Standard InCHI:	InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1
Standard InCHIKey:	ZNOVTXRBGFNYRX-STQMWFEESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4092

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	203
0.1-0.2	1628
0.2-0.3	9264
0.3-0.4	12790
0.4-0.5	4702
0.5-0.6	1974
0.6-0.7	301
0.7-0.8	22
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	6

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	NPC14849
High Similarity	0.9873	NPC328611
High Similarity	0.9812	NPC182057
High Similarity	0.9812	NPC131450
High Similarity	0.9812	NPC147298
High Similarity	0.9625	NPC248862
Intermediate Similarity	0.7897	NPC147983
Intermediate Similarity	0.7897	NPC177996
Intermediate Similarity	0.787	NPC84317
Intermediate Similarity	0.7818	NPC478039
Intermediate Similarity	0.7778	NPC154478
Intermediate Similarity	0.7468	NPC322433
Intermediate Similarity	0.7398	NPC471155
Intermediate Similarity	0.736	NPC270241
Intermediate Similarity	0.7347	NPC225400
Intermediate Similarity	0.731	NPC470786
Intermediate Similarity	0.731	NPC472538
Intermediate Similarity	0.7247	NPC138293
Intermediate Similarity	0.7247	NPC189116
Intermediate Similarity	0.7247	NPC113056
Intermediate Similarity	0.7216	NPC106118
Intermediate Similarity	0.715	NPC470787
Intermediate Similarity	0.715	NPC472540
Intermediate Similarity	0.715	NPC472539
Intermediate Similarity	0.7113	NPC472542
Intermediate Similarity	0.7113	NPC472541
Intermediate Similarity	0.7015	NPC285192
Intermediate Similarity	0.7	NPC2823
Remote Similarity	0.6985	NPC295548
Remote Similarity	0.6977	NPC314186
Remote Similarity	0.6959	NPC472241
Remote Similarity	0.6939	NPC471199
Remote Similarity	0.6936	NPC472242
Remote Similarity	0.6932	NPC314223
Remote Similarity	0.6923	NPC471130
Remote Similarity	0.6923	NPC287358
Remote Similarity	0.6909	NPC472245
Remote Similarity	0.6901	NPC43477
Remote Similarity	0.6895	NPC471742
Remote Similarity	0.6893	NPC117032
Remote Similarity	0.6891	NPC471196
Remote Similarity	0.6891	NPC471195
Remote Similarity	0.6875	NPC248601
Remote Similarity	0.6865	NPC292265
Remote Similarity	0.6851	NPC68650
Remote Similarity	0.6851	NPC27904
Remote Similarity	0.6848	NPC150863
Remote Similarity	0.6842	NPC472243
Remote Similarity	0.6842	NPC242933
Remote Similarity	0.6827	NPC471197
Remote Similarity	0.6813	NPC88970
Remote Similarity	0.6794	NPC471198
Remote Similarity	0.6771	NPC307396
Remote Similarity	0.6768	NPC472244
Remote Similarity	0.6768	NPC470343
Remote Similarity	0.6754	NPC470317
Remote Similarity	0.6746	NPC162417
Remote Similarity	0.6746	NPC316104
Remote Similarity	0.6707	NPC194562
Remote Similarity	0.6707	NPC280807
Remote Similarity	0.6707	NPC314431
Remote Similarity	0.6705	NPC471164
Remote Similarity	0.6701	NPC473815
Remote Similarity	0.6686	NPC83214
Remote Similarity	0.6685	NPC473329
Remote Similarity	0.6684	NPC276430
Remote Similarity	0.6667	NPC314098
Remote Similarity	0.6667	NPC475607
Remote Similarity	0.6649	NPC475685
Remote Similarity	0.6648	NPC311658
Remote Similarity	0.6648	NPC24617
Remote Similarity	0.6633	NPC313293
Remote Similarity	0.6632	NPC474081
Remote Similarity	0.6628	NPC132636
Remote Similarity	0.6614	NPC475594
Remote Similarity	0.6613	NPC182131
Remote Similarity	0.6612	NPC114806
Remote Similarity	0.6608	NPC300299
Remote Similarity	0.6596	NPC318183
Remote Similarity	0.6596	NPC355
Remote Similarity	0.6578	NPC66490
Remote Similarity	0.6575	NPC295021
Remote Similarity	0.6557	NPC104345
Remote Similarity	0.6555	NPC153980
Remote Similarity	0.6555	NPC471193
Remote Similarity	0.6555	NPC471194
Remote Similarity	0.6555	NPC6865
Remote Similarity	0.6552	NPC471944
Remote Similarity	0.655	NPC253476
Remote Similarity	0.6543	NPC220698
Remote Similarity	0.6534	NPC478040
Remote Similarity	0.6532	NPC122553
Remote Similarity	0.6526	NPC470548
Remote Similarity	0.6522	NPC36495
Remote Similarity	0.6517	NPC324445
Remote Similarity	0.651	NPC475761
Remote Similarity	0.651	NPC475094
Remote Similarity	0.651	NPC474041
Remote Similarity	0.6509	NPC244425
Remote Similarity	0.6509	NPC15384
Remote Similarity	0.6507	NPC72956
Remote Similarity	0.6505	NPC471191
Remote Similarity	0.648	NPC254798
Remote Similarity	0.6477	NPC91179
Remote Similarity	0.6457	NPC207554
Remote Similarity	0.6456	NPC473376
Remote Similarity	0.6445	NPC471741
Remote Similarity	0.6444	NPC300596
Remote Similarity	0.6444	NPC237649
Remote Similarity	0.6433	NPC207428
Remote Similarity	0.6432	NPC276085
Remote Similarity	0.6432	NPC92803
Remote Similarity	0.6429	NPC235194
Remote Similarity	0.6414	NPC316405
Remote Similarity	0.6402	NPC226143
Remote Similarity	0.64	NPC315224
Remote Similarity	0.64	NPC319645
Remote Similarity	0.6393	NPC469903
Remote Similarity	0.6389	NPC13470
Remote Similarity	0.6387	NPC285622
Remote Similarity	0.6385	NPC471192
Remote Similarity	0.6378	NPC228835
Remote Similarity	0.6378	NPC1390
Remote Similarity	0.6378	NPC123241
Remote Similarity	0.6378	NPC222029
Remote Similarity	0.6378	NPC62104
Remote Similarity	0.6374	NPC473341
Remote Similarity	0.6369	NPC205946
Remote Similarity	0.6368	NPC472118
Remote Similarity	0.6364	NPC27833
Remote Similarity	0.6364	NPC35510
Remote Similarity	0.6364	NPC253667
Remote Similarity	0.6349	NPC279527
Remote Similarity	0.6349	NPC214960
Remote Similarity	0.6345	NPC133003
Remote Similarity	0.6344	NPC469902
Remote Similarity	0.6339	NPC285381
Remote Similarity	0.6337	NPC476689
Remote Similarity	0.6337	NPC476687
Remote Similarity	0.6337	NPC476685
Remote Similarity	0.6332	NPC18890
Remote Similarity	0.6324	NPC94167
Remote Similarity	0.6324	NPC172937
Remote Similarity	0.6321	NPC471743
Remote Similarity	0.6319	NPC239357
Remote Similarity	0.6313	NPC314114
Remote Similarity	0.6313	NPC136002
Remote Similarity	0.6307	NPC469560
Remote Similarity	0.6302	NPC177261
Remote Similarity	0.6296	NPC471124
Remote Similarity	0.6294	NPC285923
Remote Similarity	0.6294	NPC97584
Remote Similarity	0.6283	NPC274198
Remote Similarity	0.6283	NPC198254
Remote Similarity	0.6277	NPC293458
Remote Similarity	0.6275	NPC316282
Remote Similarity	0.6272	NPC474926
Remote Similarity	0.6267	NPC272174
Remote Similarity	0.6265	NPC279385
Remote Similarity	0.6265	NPC179605
Remote Similarity	0.6257	NPC111428
Remote Similarity	0.6257	NPC471122
Remote Similarity	0.6257	NPC469901
Remote Similarity	0.6256	NPC11126
Remote Similarity	0.625	NPC473002
Remote Similarity	0.6243	NPC5719
Remote Similarity	0.6243	NPC22883
Remote Similarity	0.6243	NPC217804
Remote Similarity	0.6243	NPC210377
Remote Similarity	0.6237	NPC196243
Remote Similarity	0.6237	NPC63370
Remote Similarity	0.6237	NPC36836
Remote Similarity	0.6236	NPC470301
Remote Similarity	0.6235	NPC57051
Remote Similarity	0.6235	NPC477937
Remote Similarity	0.623	NPC473000
Remote Similarity	0.623	NPC470971
Remote Similarity	0.623	NPC300443
Remote Similarity	0.623	NPC469904
Remote Similarity	0.6229	NPC314835
Remote Similarity	0.6228	NPC103292
Remote Similarity	0.6228	NPC71684
Remote Similarity	0.6225	NPC472293
Remote Similarity	0.6223	NPC309531
Remote Similarity	0.6223	NPC472102
Remote Similarity	0.6223	NPC474058
Remote Similarity	0.6222	NPC130797
Remote Similarity	0.6218	NPC242269
Remote Similarity	0.6216	NPC471132
Remote Similarity	0.6215	NPC54744
Remote Similarity	0.6213	NPC192533
Remote Similarity	0.6211	NPC15068
Remote Similarity	0.621	NPC478141
Remote Similarity	0.6205	NPC89987
Remote Similarity	0.6205	NPC177684
Remote Similarity	0.6205	NPC186669
Remote Similarity	0.6205	NPC291962
Remote Similarity	0.6203	NPC61013
Remote Similarity	0.6202	NPC471436
Remote Similarity	0.62	NPC17059

Drug Structure

NPD4092 OpenBabel08211704332D 41 43 0 0 1 0 0 0 0 0999 V2000 2.5981 -1.5000 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 7.7942 -0.5000 0.0000 C 0 0 0 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 6.9282 0.0000 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 6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 1 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 5.1962 -3.0000 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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -2.0000 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 7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 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 5.1962 0.0000 0.0000 N 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 8.6603 -3.0000 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 2.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 O 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 9.5263 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -5.0000 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 5.1962 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 4 1 0 0 0 0 2 10 2 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 14 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 10 17 1 0 0 0 0 11 22 1 0 0 0 0 12 8 1 6 0 0 0 12 27 1 0 0 0 0 13 6 1 6 0 0 0 13 19 1 0 0 0 0 13 24 1 0 0 0 0 14 28 2 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 16 23 1 0 0 0 0 16 25 1 0 0 0 0 17 24 1 0 0 0 0 17 30 2 0 0 0 0 18 26 2 0 0 0 0 18 31 1 0 0 0 0 19 32 2 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 29 39 1 0 0 0 0 31 40 1 0 0 0 0 33 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB11256
ChEMBL	CHEMBL1231574
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	15641
CAS Number	31690-09-2

Drug Properties

Molecular Weight	459.19
ALogP	-2.9329
MLogP	2.23
XLogP	1.129
HDA	13
HBD	8
Rotatable Bonds	14
TPSA	199.47
RO5 Violation	2