NPASS drugs

Drug Information

Drug ID:	NPD3992
Drug Name:	Sodium Folinate
Molecular Formula:	C20H23N7O7.2Na
Canonical SMILES:	O=CN1C(CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)[O-])CNc2c1c([O-])nc(=N)[nH]2.[Na+].[Na+]
Standard InCHI:	InChI=1S/C20H23N7O7.2Na/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);;/q;2*+1/p-2/t12?,13-;;/m0../s1
Standard InCHIKey:	FSDMNNPYPVJNAT-RIWFDJIXSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3992

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	197
0.1-0.2	1681
0.2-0.3	9598
0.3-0.4	13014
0.4-0.5	4176
0.5-0.6	1939
0.6-0.7	264
0.7-0.8	15
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9937	NPC147298
High Similarity	0.9937	NPC131450
High Similarity	0.9937	NPC182057
High Similarity	0.975	NPC14849
High Similarity	0.9748	NPC328611
High Similarity	0.9503	NPC248862
Intermediate Similarity	0.7806	NPC147983
Intermediate Similarity	0.7806	NPC177996
Intermediate Similarity	0.7765	NPC84317
Intermediate Similarity	0.7674	NPC154478

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Drug Structure

NPD3992 OpenBabel08211704332D 42 42 0 0 1 0 0 0 0 0999 V2000 8.2942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -1.5000 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 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 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 4.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.0000 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 3.9641 -3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.0263 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2942 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -6.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.1603 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.8923 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3091 -0.9808 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.5000 -8.5000 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.5000 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 2 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 11 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 9 27 1 0 0 0 0 9 28 2 0 0 0 0 10 17 1 0 0 0 0 11 22 1 0 0 0 0 12 27 1 0 0 0 0 13 5 1 6 0 0 0 13 19 1 0 0 0 0 13 24 1 0 0 0 0 14 29 2 0 0 0 0 14 30 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 31 2 0 0 0 0 18 26 2 0 0 0 0 18 32 1 0 0 0 0 19 33 2 0 0 0 0 19 34 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 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 34 42 1 0 0 0 0 M CHG 4 30 -1 32 -1 35 1 36 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	471.15
ALogP	-5.1077
MLogP	2.12
XLogP	-0.521
HDA	14
HBD	6
Rotatable Bonds	14
TPSA	222.2
RO5 Violation	3