NPASS drugs

Drug Information

Drug ID:	NPD59
Drug Name:	Magnesium Orotate
Molecular Formula:	2C5H4N2O4.Mg
Canonical SMILES:	Oc1nc(O)nc(c1)C(=O)O.[O-]c1nc(O)nc(c1)C(=O)[O-].[Mg+2]
Standard InCHI:	InChI=1S/2C5H4N2O4.Mg/c28-3-1-2(4(9)10)6-5(11)7-3;/h21H,(H,9,10)(H2,6,7,8,11);/q;;+2/p-2
Standard InCHIKey:	QWLHYYKDLOVBNV-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD59

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	687
0.1-0.2	10572
0.2-0.3	15852
0.3-0.4	2712
0.4-0.5	980
0.5-0.6	80
0.6-0.7	5
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	NPC260919
Intermediate Similarity	0.7879	NPC248627
Remote Similarity	0.6127	NPC27699
Remote Similarity	0.6108	NPC118135
Remote Similarity	0.6108	NPC314440
Remote Similarity	0.6069	NPC224632
Remote Similarity	0.6012	NPC85443
Remote Similarity	0.5843	NPC278874
Remote Similarity	0.5833	NPC208751
Remote Similarity	0.581	NPC164664
Remote Similarity	0.5798	NPC230805
Remote Similarity	0.5778	NPC253810
Remote Similarity	0.5778	NPC105758
Remote Similarity	0.5778	NPC476688
Remote Similarity	0.5778	NPC476686
Remote Similarity	0.5767	NPC144381
Remote Similarity	0.5746	NPC208060
Remote Similarity	0.573	NPC477891
Remote Similarity	0.573	NPC144114
Remote Similarity	0.5728	NPC48317
Remote Similarity	0.5706	NPC302159
Remote Similarity	0.5628	NPC303225

Drug Structure

NPD59 OpenBabel08201723032D 27 26 0 0 0 0 0 0 0 0999 V2000 9.2942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.6962 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -5.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.2942 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 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 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 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 2.2321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0981 -1.4298 0.0000 Mg 0 2 0 0 0 15 0 0 0 0 0 0 10.1603 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.5000 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 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 19 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 M CHG 3 8 -1 10 -1 23 2 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	156.02
ALogP	-1.1604
MLogP	1.35
XLogP	-0.837
HDA	4
HBD	3
Rotatable Bonds	4
TPSA	103.54
RO5 Violation	0