NPASS drugs

Drug Information

Drug ID:	NPD2545
Drug Name:	Riboflavin 5'-Phosphate Sodium
Molecular Formula:	C17H21N4O9P.Na
Canonical SMILES:	O[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)Cn1c2cc(C)c(cc2nc2c1nc(=O)nc2[O-])C.[Na+]
Standard InCHI:	"InChI=1S/C17H21N4O9P.Na/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29;/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29);/q;+1/p-1/t11-,12+,14-;/m0./s1"
Standard InCHIKey:	OHSHFZJLPYLRIP-BMZHGHOISA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2545

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	127971
0.1-0.2	83461
0.2-0.3	291
0.3-0.4	7
0.4-0.5	6
0.5-0.6	0
0.6-0.7	1
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Intermediate Similarity	0.7353	NPC94165
Intermediate Similarity	0.7123	NPC300631
Remote Similarity	0.6234	NPC599782

Drug Structure

NPD2545 OpenBabel08211702172D 37 38 0 0 1 0 0 0 0 0999 V2000 8.0000 -7.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -7.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -6.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -6.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.8301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 -3.9641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.8301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -3.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -1.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -5.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -2.2321 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2321 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.7130 -1.9056 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 4.5000 -6.5622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -4.8301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.6962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -0.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 21 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 21 1 0 0 0 0 11 5 1 6 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 6 1 6 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 24 1 6 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 20 2 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 26 2 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 27 31 1 0 0 0 0 27 36 1 0 0 0 0 28 31 1 0 0 0 0 28 37 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 M CHG 2 25 -1 32 1 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	455.1
ALogP	-2.8601
MLogP	1.79
XLogP	-1.162
HDA	13
HBD	5
Rotatable Bonds	15
TPSA	217.71
RO5 Violation	1