NPASS drugs

Drug Information

Drug ID:	NPD9683
Drug Name:	Ibandronic Acid
Molecular Formula:	C9H23NO7P2
Canonical SMILES:	CCCCCN(CCC(P(=O)(O)O)(P(=O)(O)O)O)C
Standard InCHI:	InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
Standard InCHIKey:	MPBVHIBUJCELCL-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9683

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	387
0.1-0.2	24009
0.2-0.3	5238
0.3-0.4	981
0.4-0.5	253
0.5-0.6	19
0.6-0.7	3
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 Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6275	NPC81384
Remote Similarity	0.6	NPC79954
Remote Similarity	0.6	NPC314567

Drug Structure

NPD9683 OpenBabel08211713452D 24 23 0 0 0 0 0 0 0 0999 V2000 6.2292 2.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 1.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 3.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 3.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 2.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 2.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 1.6599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 0.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -0.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -1.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9583 -0.9583 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 1.9167 -0.9583 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0867 1.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8299 1.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 -0.8299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -1.7883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7466 -2.3958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001022
DrugBank	DB00710
ChEMBL	CHEMBL997
IUPHAR/BPS	3059
PharmaGKB	PA10270
KEGG Drug
PubChem CID	60852
ChEBI
CAS Number	114084-78-5

Drug Properties

Molecular Weight	319.09
ALogP	-2.1049
MLogP	1.35
XLogP	-2.108
HDA	8
HBD	5
Rotatable Bonds	16
TPSA	158.15
RO5 Violation	0