NPASS drugs

Drug Information

Drug ID:	NPD125
Drug Name:	Technetium Tc-99m sestamibi
Molecular Formula:	6C6H11NO.Tc
Canonical SMILES:	COC(C[N+]#[C-])(C)C.COC(C[N+]#[C-])(C)C.COC(C[N+]#[C-])(C)C.COC(C[N+]#[C-])(C)C.COC(C[N+]#[C-])(C)C.COC(C[N+]#[C-])(C)C.[Tc+]
Standard InCHI:	InChI=1S/6C6H11NO.Tc/c61-6(2,8-4)5-7-3;/h65H2,1-2,4H3;/q;;;;;;+1
Standard InCHIKey:	ZBTQTVSNLRPJHI-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD125

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	2965
0.1-0.2	23642
0.2-0.3	3407
0.3-0.4	735
0.4-0.5	129
0.5-0.6	10
0.6-0.7	2
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	0.6538	NPC328688
Remote Similarity	0.6	NPC58351
Remote Similarity	0.5758	NPC136014

Drug Structure

NPD125 OpenBabel08201723032D 49 42 0 0 0 0 0 0 0 0999 V2000 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 0.5000 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9641 -0.5000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 4.7321 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5981 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 0.5000 -5.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0000 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9641 -6.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9641 -5.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9641 -7.9641 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 11.0981 -7.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9641 -6.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9641 -6.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4641 -7.0981 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.9641 -7.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9641 -3.2321 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 11.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4641 -2.3660 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.9641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -7.2321 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 6.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -6.3660 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.7321 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0019 -0.1596 0.0000 Tc 0 3 0 0 0 15 0 0 0 0 0 0 1 6 1 0 0 0 0 2 6 1 0 0 0 0 3 7 3 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 11 15 3 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 17 22 1 0 0 0 0 18 22 1 0 0 0 0 19 23 3 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 25 30 1 0 0 0 0 26 30 1 0 0 0 0 27 31 3 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 33 38 1 0 0 0 0 34 38 1 0 0 0 0 35 39 3 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 41 46 1 0 0 0 0 42 46 1 0 0 0 0 43 47 3 0 0 0 0 44 48 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 M CHG 8 3 -1 7 1 11 -1 15 1 19 -1 23 1 27 -1 31 1 M CHG 5 35 -1 39 1 43 -1 47 1 49 1 M END $$$$

External Identifiers

TTD
DrugBank	DB09161
ChEMBL	CHEMBL2074398
IUPHAR/BPS
PharmaGKB
KEGG Drug	D01060
PubChem CID
ChEBI	9423
CAS Number	109581-73-9

Drug Properties

Molecular Weight	113.08
ALogP	-0.89
MLogP	1.9
XLogP	0.489
HDA	1
HBD	0
Rotatable Bonds	5
TPSA	13.59
RO5 Violation	0