NPASS drugs

Drug Information

Drug ID:	NPD216
Drug Name:	Inosine Pranobex
Molecular Formula:	C10H12N4O5.3C5H13NO
Canonical SMILES:	CN(CC(O)C)C.CN(CC(O)C)C.CN(CC(O)C)C.OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2O
Standard InCHI:	"InChI=1S/C10H12N4O5.3C5H13NO/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18;31-5(7)4-6(2)3/h2-4,6-7,10,15-17H,1H2,(H,11,12,18);35,7H,4H2,1-3H3/t4-,6-,7-,10-;;;/m1.../s1"
Standard InCHIKey:	JBVWKTQYMFTKMW-MSQVLRTGSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD216

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	122423
0.1-0.2	88166
0.2-0.3	760
0.3-0.4	269
0.4-0.5	79
0.5-0.6	33
0.6-0.7	3
0.7-0.8	0
0.8-0.85	3
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	0.8491	NPC54320
Intermediate Similarity	0.8491	NPC79321
Intermediate Similarity	0.8491	NPC546842
Remote Similarity	0.6613	NPC559744
Remote Similarity	0.623	NPC52238
Remote Similarity	0.6212	NPC261595
Remote Similarity	0.5968	NPC311197
Remote Similarity	0.5775	NPC324033
Remote Similarity	0.5714	NPC94454
Remote Similarity	0.5541	NPC321458
Remote Similarity	0.5469	NPC156461
Remote Similarity	0.5469	NPC322476
Remote Similarity	0.5469	NPC107374
Remote Similarity	0.5469	NPC2499
Remote Similarity	0.5469	NPC532382
Remote Similarity	0.5469	NPC584269
Remote Similarity	0.5469	NPC600382
Remote Similarity	0.5469	NPC605359
Remote Similarity	0.5469	NPC609539
Remote Similarity	0.5469	NPC612067
Remote Similarity	0.5397	NPC207633
Remote Similarity	0.5397	NPC517412
Remote Similarity	0.5397	NPC543666
Remote Similarity	0.5385	NPC589406
Remote Similarity	0.5385	NPC608634
Remote Similarity	0.5362	NPC490907
Remote Similarity	0.5312	NPC485738
Remote Similarity	0.5256	NPC484200
Remote Similarity	0.519	NPC484197
Remote Similarity	0.5139	NPC239737
Remote Similarity	0.5139	NPC165007
Remote Similarity	0.5139	NPC145558
Remote Similarity	0.5139	NPC528862
Remote Similarity	0.5075	NPC260084
Remote Similarity	0.5075	NPC265392
Remote Similarity	0.5075	NPC257600
Remote Similarity	0.5075	NPC164665
Remote Similarity	0.5072	NPC7092
Remote Similarity	0.5068	NPC136075

Drug Structure

NPD216 OpenBabel08201723122D 47 46 0 0 1 0 0 0 0 0999 V2000 1.7872 -4.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4449 -4.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 -1.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 -3.5605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4449 -2.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 -2.5823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1144 -2.0823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5788 -3.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3109 -3.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 -2.7514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5788 -4.2127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3109 -4.2127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2370 -1.7345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8357 -2.5435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -4.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3348 -2.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2189 -1.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1769 -2.7127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4508 -3.6650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7750 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0429 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7750 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9090 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7750 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.9090 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6410 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5070 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9712 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1051 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2391 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3731 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 17.1051 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3731 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -8.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.7127 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0981 -6.2127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.2127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2303 -1.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0429 -3.2127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5070 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5070 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -7.7127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 11 2 0 0 0 0 2 12 1 0 0 0 0 3 13 2 0 0 0 0 3 14 1 0 0 0 0 4 1 1 6 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 1 0 0 0 7 10 1 0 0 0 0 7 17 1 1 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 14 1 6 0 0 0 10 19 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 26 45 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 33 46 1 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 40 47 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	268.08
ALogP	-1.9895
MLogP	1.57
XLogP	-1.742
HDA	8
HBD	4
Rotatable Bonds	6
TPSA	133.75
RO5 Violation	0