NPASS drugs

Drug Information

Drug ID:	NPD9682
Drug Name:	Ibandronate Sodium
Molecular Formula:	C9H23NO7P2.Na
Canonical SMILES:	CCCCCN(CCC(P(=O)(O)O)(P(=O)(O)[O-])O)C.[Na+]
Standard InCHI:	InChI=1S/C9H23NO7P2.Na/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);/q;+1/p-1
Standard InCHIKey:	LXLBEOAZMZAZND-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9682

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

NPD9682 OpenBabel08211713452D 24 22 0 0 1 0 0 0 0 0999 V2000 8.1522 -1.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8478 -2.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6739 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7174 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2391 -1.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8043 -3.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2826 -1.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2826 -2.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8478 -3.8135 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8043 -2.1567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8478 -2.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 -2.8570 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9783 -3.8135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 -4.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8043 -4.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8478 -5.7265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 -4.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 -3.8135 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.8478 -4.7700 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.2771 -5.6103 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 3.0195 -2.3787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.6419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2826 -5.5984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6762 -6.2048 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 21 1 0 0 0 0 12 18 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 CHG 2 12 -1 20 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	318.09
ALogP	-2.7827
MLogP	1.35
XLogP	-2.108
HDA	8
HBD	4
Rotatable Bonds	16
TPSA	160.98
RO5 Violation	0