NPASS drugs

Drug Information

Drug ID:	NPD1623
Drug Name:	Etofylline Nicotinate
Molecular Formula:	C15H15N5O4
Canonical SMILES:	O=C(c1cccnc1)OCCn1cnc2c1c(=O)n(C)c(=O)n2C
Standard InCHI:	"InChI=1S/C15H15N5O4/c1-18-12-11(13(21)19(2)15(18)23)20(9-17-12)6-7-24-14(22)10-4-3-5-16-8-10/h3-5,8-9H,6-7H2,1-2H3"
Standard InCHIKey:	ZWIAODBBEZGVPY-UHFFFAOYSA-N
Max Developmental Stage:	Pre-clinical
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1623

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	162827
0.1-0.2	48402
0.2-0.3	486
0.3-0.4	16
0.4-0.5	7
0.5-0.6	2
0.6-0.7	0
0.7-0.8	0
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
Remote Similarity	0.5079	NPC109322
Remote Similarity	0.5079	NPC602664

Drug Structure

NPD1623 OpenBabel08211701082D 24 26 0 0 0 0 0 0 0 0999 V2000 1.0292 2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9328 2.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9328 1.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7988 3.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 1.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 0.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6648 1.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7988 1.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7988 0.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6648 2.5657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 2.7681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 1.6942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 1.5657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 -0.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6648 -0.4343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 0.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9328 -0.4343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 10 1 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 7 24 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 9 20 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 21 2 0 0 0 0 14 22 2 0 0 0 0 14 24 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 23 2 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	329.11
ALogP	-0.6013
MLogP	2.12
XLogP	0.123
HDA	9
HBD	0
Rotatable Bonds	7
TPSA	97.63
RO5 Violation	0