NPASS drugs

Drug Information

Drug ID:	NPD9207
Drug Name:	Risedronic Acid
Molecular Formula:	C7H11NO7P2
Canonical SMILES:	OP(=O)(C(P(=O)(O)O)(Cc1cccnc1)O)O
Standard InCHI:	"InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)"
Standard InCHIKey:	IIDJRNMFWXDHID-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9207

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	105079
0.1-0.2	103658
0.2-0.3	2850
0.3-0.4	131
0.4-0.5	16
0.5-0.6	2
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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	NPC315320
High Similarity	1.0	NPC609603
Remote Similarity	0.6842	NPC154770
Remote Similarity	0.5484	NPC27802
Remote Similarity	0.5455	NPC612059

Drug Structure

NPD9207 OpenBabel08211713262D 22 22 0 0 0 0 0 0 0 0999 V2000 -3.3478 2.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3043 2.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3043 0.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3478 0.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7826 1.6567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 0.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 -0.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 -1.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9565 -0.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 -0.9565 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 1.4348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8284 1.4348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4348 0.8284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3478 -0.1281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7414 -2.3913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000658
DrugBank	DB00884
ChEMBL	CHEMBL923
IUPHAR/BPS	3176
PharmaGKB	PA451255
KEGG Drug
PubChem CID	5245
ChEBI	8869
CAS Number	105462-24-6

Drug Properties

Molecular Weight	283
ALogP	-0.8873
MLogP	1.13
XLogP	-3.001
HDA	8
HBD	5
Rotatable Bonds	9
TPSA	167.8
RO5 Violation	0