NPASS drugs

Drug Information

Drug ID:	NPD4091
Drug Name:	Levomefolate Calcium
Molecular Formula:	C20H25N7O6.Ca
Canonical SMILES:	[O-]C(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1C)c([O-])nc(=N)[nH]2.[Ca+2]
Standard InCHI:	InChI=1S/C20H25N7O6.Ca/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);/q;+2/p-2/t12-,13-;/m0./s1
Standard InCHIKey:	VWBBRFHSPXRJQD-QNTKWALQSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4091

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	200
0.1-0.2	1609
0.2-0.3	9491
0.3-0.4	12869
0.4-0.5	4441
0.5-0.6	1928
0.6-0.7	324
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	0.9937	NPC14849
High Similarity	0.981	NPC328611
High Similarity	0.975	NPC182057
High Similarity	0.975	NPC147298
High Similarity	0.975	NPC131450
High Similarity	0.9563	NPC248862
Intermediate Similarity	0.7917	NPC84317
Intermediate Similarity	0.7846	NPC147983
Intermediate Similarity	0.7846	NPC177996
Intermediate Similarity	0.7824	NPC154478
Intermediate Similarity	0.7758	NPC478039
Intermediate Similarity	0.7516	NPC322433
Intermediate Similarity	0.7347	NPC471155
Intermediate Similarity	0.731	NPC270241
Intermediate Similarity	0.7296	NPC225400
Intermediate Similarity	0.7288	NPC138293
Intermediate Similarity	0.7288	NPC113056
Intermediate Similarity	0.7259	NPC470786
Intermediate Similarity	0.7259	NPC472538
Intermediate Similarity	0.7254	NPC106118
Intermediate Similarity	0.7191	NPC189116
Intermediate Similarity	0.7098	NPC472540
Intermediate Similarity	0.7098	NPC470787
Intermediate Similarity	0.7098	NPC472539
Intermediate Similarity	0.7062	NPC472542
Intermediate Similarity	0.7062	NPC472541
Intermediate Similarity	0.705	NPC285192
Intermediate Similarity	0.7041	NPC2823
Remote Similarity	0.6974	NPC471199
Remote Similarity	0.6964	NPC287358
Remote Similarity	0.6935	NPC295548
Remote Similarity	0.6932	NPC117032
Remote Similarity	0.6919	NPC314186
Remote Similarity	0.6908	NPC248601
Remote Similarity	0.6901	NPC472241
Remote Similarity	0.6889	NPC68650
Remote Similarity	0.6879	NPC472242
Remote Similarity	0.6875	NPC314223
Remote Similarity	0.6868	NPC471130
Remote Similarity	0.686	NPC471197
Remote Similarity	0.6848	NPC472245
Remote Similarity	0.6842	NPC43477
Remote Similarity	0.6842	NPC471742
Remote Similarity	0.6839	NPC471195
Remote Similarity	0.6839	NPC471196
Remote Similarity	0.6827	NPC471198
Remote Similarity	0.6811	NPC292265
Remote Similarity	0.6806	NPC307396
Remote Similarity	0.6796	NPC27904
Remote Similarity	0.6788	NPC150863
Remote Similarity	0.6786	NPC162417
Remote Similarity	0.6786	NPC316104
Remote Similarity	0.6784	NPC472243
Remote Similarity	0.6784	NPC242933
Remote Similarity	0.6758	NPC88970
Remote Similarity	0.6747	NPC314431
Remote Similarity	0.6744	NPC471164
Remote Similarity	0.6725	NPC83214
Remote Similarity	0.6723	NPC473329
Remote Similarity	0.6718	NPC276430
Remote Similarity	0.6707	NPC470343
Remote Similarity	0.6707	NPC472244
Remote Similarity	0.6702	NPC470317
Remote Similarity	0.6667	NPC132636
Remote Similarity	0.6649	NPC473815
Remote Similarity	0.6647	NPC300299
Remote Similarity	0.6647	NPC194562
Remote Similarity	0.6647	NPC280807
Remote Similarity	0.6631	NPC355
Remote Similarity	0.6614	NPC475607
Remote Similarity	0.6611	NPC295021
Remote Similarity	0.6607	NPC314098
Remote Similarity	0.6597	NPC475685
Remote Similarity	0.6593	NPC104345
Remote Similarity	0.6593	NPC24617
Remote Similarity	0.6591	NPC311658
Remote Similarity	0.6587	NPC6865
Remote Similarity	0.6587	NPC471193
Remote Similarity	0.6587	NPC153980
Remote Similarity	0.6587	NPC471194
Remote Similarity	0.6582	NPC313293
Remote Similarity	0.6579	NPC474081
Remote Similarity	0.657	NPC122553
Remote Similarity	0.6561	NPC475594
Remote Similarity	0.6559	NPC182131
Remote Similarity	0.6557	NPC114806
Remote Similarity	0.6554	NPC324445
Remote Similarity	0.6545	NPC475094
Remote Similarity	0.6543	NPC318183
Remote Similarity	0.654	NPC15384
Remote Similarity	0.654	NPC244425
Remote Similarity	0.6538	NPC72956
Remote Similarity	0.6537	NPC471191
Remote Similarity	0.6524	NPC66490
Remote Similarity	0.651	NPC91179
Remote Similarity	0.6502	NPC471944
Remote Similarity	0.6494	NPC207554
Remote Similarity	0.6491	NPC253476
Remote Similarity	0.6488	NPC473376
Remote Similarity	0.6481	NPC220698
Remote Similarity	0.6477	NPC478040
Remote Similarity	0.6474	NPC470548
Remote Similarity	0.6471	NPC207428
Remote Similarity	0.6467	NPC276085
Remote Similarity	0.6467	NPC36495
Remote Similarity	0.6458	NPC475761
Remote Similarity	0.6458	NPC474041
Remote Similarity	0.6447	NPC316405
Remote Similarity	0.6442	NPC226143
Remote Similarity	0.6437	NPC319645
Remote Similarity	0.6429	NPC469903
Remote Similarity	0.6425	NPC254798
Remote Similarity	0.6421	NPC285622
Remote Similarity	0.6415	NPC471192
Remote Similarity	0.6413	NPC62104
Remote Similarity	0.6413	NPC1390
Remote Similarity	0.6413	NPC222029
Remote Similarity	0.6413	NPC123241
Remote Similarity	0.641	NPC228835
Remote Similarity	0.6402	NPC27833
Remote Similarity	0.6402	NPC472118
Remote Similarity	0.6398	NPC471741
Remote Similarity	0.6389	NPC237649
Remote Similarity	0.6389	NPC300596
Remote Similarity	0.6383	NPC214960
Remote Similarity	0.6383	NPC279527
Remote Similarity	0.6382	NPC92803
Remote Similarity	0.6378	NPC469902
Remote Similarity	0.6378	NPC133003
Remote Similarity	0.6378	NPC235194
Remote Similarity	0.6359	NPC94167
Remote Similarity	0.6359	NPC172937
Remote Similarity	0.6358	NPC239357
Remote Similarity	0.6348	NPC136002
Remote Similarity	0.6348	NPC314114
Remote Similarity	0.6343	NPC469560
Remote Similarity	0.6343	NPC315224
Remote Similarity	0.6335	NPC177261
Remote Similarity	0.6333	NPC13470
Remote Similarity	0.6327	NPC97584
Remote Similarity	0.6319	NPC473341
Remote Similarity	0.631	NPC35510
Remote Similarity	0.631	NPC474926
Remote Similarity	0.631	NPC205946
Remote Similarity	0.631	NPC253667
Remote Similarity	0.631	NPC293458
Remote Similarity	0.6303	NPC279385
Remote Similarity	0.6303	NPC179605
Remote Similarity	0.6294	NPC111428
Remote Similarity	0.629	NPC469901
Remote Similarity	0.6289	NPC11126
Remote Similarity	0.6284	NPC473002
Remote Similarity	0.6284	NPC285381
Remote Similarity	0.6281	NPC18890
Remote Similarity	0.6279	NPC476689
Remote Similarity	0.6279	NPC476685
Remote Similarity	0.6279	NPC476687
Remote Similarity	0.6277	NPC22883
Remote Similarity	0.6277	NPC210377
Remote Similarity	0.6277	NPC5719
Remote Similarity	0.6277	NPC217804
Remote Similarity	0.6273	NPC57051
Remote Similarity	0.6272	NPC477937
Remote Similarity	0.6271	NPC470301
Remote Similarity	0.627	NPC36836
Remote Similarity	0.627	NPC63370
Remote Similarity	0.6269	NPC471743
Remote Similarity	0.6265	NPC71684
Remote Similarity	0.6265	NPC103292
Remote Similarity	0.6264	NPC314835
Remote Similarity	0.6264	NPC300443
Remote Similarity	0.6263	NPC470971
Remote Similarity	0.6263	NPC469904
Remote Similarity	0.6263	NPC473000
Remote Similarity	0.6257	NPC309531
Remote Similarity	0.6257	NPC474058
Remote Similarity	0.6257	NPC472102
Remote Similarity	0.6256	NPC472293
Remote Similarity	0.625	NPC242269
Remote Similarity	0.625	NPC192533
Remote Similarity	0.6244	NPC285923
Remote Similarity	0.6244	NPC54744
Remote Similarity	0.6243	NPC471124
Remote Similarity	0.6243	NPC15068
Remote Similarity	0.6242	NPC291962
Remote Similarity	0.6242	NPC177684
Remote Similarity	0.6237	NPC186669
Remote Similarity	0.6237	NPC61013
Remote Similarity	0.6235	NPC72473
Remote Similarity	0.6235	NPC58827
Remote Similarity	0.6235	NPC307437
Remote Similarity	0.6231	NPC17059
Remote Similarity	0.623	NPC274198
Remote Similarity	0.623	NPC198254
Remote Similarity	0.6225	NPC316282
Remote Similarity	0.6221	NPC272174
Remote Similarity	0.6211	NPC63040
Remote Similarity	0.6205	NPC112373
Remote Similarity	0.6205	NPC258531
Remote Similarity	0.6205	NPC219336

Drug Structure

NPD4091 OpenBabel08211704332D 40 41 0 0 1 0 0 0 0 0999 V2000 4.8301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0263 -6.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4282 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.7583 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.1603 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0040 -3.0371 0.0000 Ca 0 2 0 0 0 15 0 0 0 0 0 0 0.5000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -9.0000 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 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 33 40 1 0 0 0 0 M CHG 3 29 -1 31 -1 34 2 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	457.17
ALogP	-4.2885
MLogP	2.23
XLogP	0.648
HDA	13
HBD	6
Rotatable Bonds	14
TPSA	205.13
RO5 Violation	2