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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	143833
0.1-0.2	67764
0.2-0.3	116
0.3-0.4	8
0.4-0.5	9
0.5-0.6	4
0.6-0.7	5
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC86833
Remote Similarity	0.6739	NPC131450
Remote Similarity	0.6739	NPC150469
Remote Similarity	0.6739	NPC182057
Remote Similarity	0.6739	NPC86831
Remote Similarity	0.6739	NPC147298
Remote Similarity	0.5957	NPC222510
Remote Similarity	0.5833	NPC611381
Remote Similarity	0.5833	NPC611432
Remote Similarity	0.54	NPC193812

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	0
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