NPASS drugs

Drug Information

Drug ID:	NPD8786
Drug Name:	Zoledronic Acid
Molecular Formula:	C5H10N2O7P2
Canonical SMILES:	OP(=O)(C(P(=O)(O)O)(Cn1cncc1)O)O
Standard InCHI:	InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
Standard InCHIKey:	XRASPMIURGNCCH-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD8786

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	11162
0.1-0.2	16171
0.2-0.3	2931
0.3-0.4	424
0.4-0.5	143
0.5-0.6	53
0.6-0.7	5
0.7-0.8	1
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
Intermediate Similarity	0.7525	NPC332382
Remote Similarity	0.6809	NPC237936
Remote Similarity	0.65	NPC190949
Remote Similarity	0.6422	NPC273327
Remote Similarity	0.6036	NPC326248
Remote Similarity	0.6036	NPC187191
Remote Similarity	0.5882	NPC327613
Remote Similarity	0.5872	NPC9639
Remote Similarity	0.569	NPC155498
Remote Similarity	0.5652	NPC111132

Drug Structure

NPD8786 OpenBabel08211713082D 21 21 0 0 0 0 0 0 0 0999 V2000 -3.6620 2.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9527 1.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8636 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2902 0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9091 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4887 1.8601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3409 0.8267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9091 0.9545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9545 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8636 -0.9545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9091 -1.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 -0.9545 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 -1.9091 -0.9545 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0824 1.4318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 1.4318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4318 0.8267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3409 -0.1279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7358 -2.3864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001539; DAP001023; DNCL002658
DrugBank	DB00399
ChEMBL	CHEMBL924
IUPHAR/BPS	3177
PharmaGKB	PA10235
KEGG Drug	D01968
PubChem CID	68740; 121586
ChEBI	46557
CAS Number	118072-93-8

Drug Properties

Molecular Weight	272.00
ALogP	-1.1181
MLogP	0.8
XLogP	-4.318
HDA	9
HBD	5
Rotatable Bonds	9
TPSA	172.73
RO5 Violation	0