NPASS drugs

Drug Information

Drug ID:	NPD78
Drug Name:	Acefylline Piperazine
Molecular Formula:	2C9H10N4O4.C4H10N2
Canonical SMILES:	N1CCNCC1.OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
Standard InCHI:	"InChI=1S/2C9H10N4O4.C4H10N2/c21-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;1-2-6-4-3-5-1/h24H,3H2,1-2H3,(H,14,15);5-6H,1-4H2"
Standard InCHIKey:	HAAJFUJFGYCCPU-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD78

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	190841
0.1-0.2	20739
0.2-0.3	134
0.3-0.4	18
0.4-0.5	4
0.5-0.6	2
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	2
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
High Similarity	0.8696	NPC180493
High Similarity	0.8696	NPC611613
Remote Similarity	0.5714	NPC256849
Remote Similarity	0.5714	NPC599846

Drug Structure

NPD78 OpenBabel08201723032D 44 46 0 0 0 0 0 0 0 0999 V2000 10.0283 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7604 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9022 -4.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6235 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9241 -4.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1623 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1623 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0283 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8944 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2112 -1.6910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0283 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8944 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2112 -3.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 -3.7248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6151 -5.4190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0283 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7604 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3581 -2.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6369 -3.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6890 -1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0491 -4.7633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.9543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.4543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0491 -3.1453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9980 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7109 -1.6590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.9543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.9543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -8.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -8.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -8.4543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.4543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6369 -5.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -0.9158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -8.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 4 10 2 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 16 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 17 2 0 0 0 0 15 41 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 21 27 2 0 0 0 0 21 30 1 0 0 0 0 22 31 2 0 0 0 0 22 32 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 30 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 33 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 34 2 0 0 0 0 32 42 1 0 0 0 0 35 36 1 0 0 0 0 35 39 1 0 0 0 0 36 40 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 39 43 1 0 0 0 0 40 44 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	238.07
ALogP	-0.975
MLogP	1.57
XLogP	-1.243
HDA	8
HBD	1
Rotatable Bonds	5
TPSA	95.74
RO5 Violation	0