NPASS drugs

Drug Information

Drug ID:	NPD9459
Drug Name:	Incadronic acid
Molecular Formula:	C8H19NO6P2
Canonical SMILES:	OP(=O)(C(P(=O)(O)O)NC1CCCCCC1)O
Standard InCHI:	InChI=1S/C8H19NO6P2/c10-16(11,12)8(17(13,14)15)9-7-5-3-1-2-4-6-7/h7-9H,1-6H2,(H2,10,11,12)(H2,13,14,15)
Standard InCHIKey:	LWRDQHOZTAOILO-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD9459

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	4866
0.1-0.2	22699
0.2-0.3	2559
0.3-0.4	592
0.4-0.5	157
0.5-0.6	16
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	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	0.6122	NPC167301
Remote Similarity	0.5833	NPC74599
Remote Similarity	0.5652	NPC320889
Remote Similarity	0.56	NPC326791
Remote Similarity	0.56	NPC473035

Drug Structure

NPD9459 OpenBabel08211713352D 22 22 0 0 0 0 0 0 0 0999 V2000 -3.3792 -0.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8792 0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 -0.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5139 1.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5583 1.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 2.3660 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 0.8660 1.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 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
DrugBank	DB06255
ChEMBL	CHEMBL53950
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	135189
CAS Number	124351-85-5

Drug Properties

Molecular Weight	287.07
ALogP	-2.2852
MLogP	1.35
XLogP	-1.512
HDA	7
HBD	5
Rotatable Bonds	8
TPSA	146.71
RO5 Violation	0