NPASS drugs

Drug Information

Drug ID:	NPD30
Drug Name:	Technetium Tc-99m tetrofosmin
Molecular Formula:	2C18H40O4P2.2H2O.Tc
Canonical SMILES:	CCOCCP(CCOCC)CCP(CCOCC)CCOCC.CCOCCP(CCOCC)CCP(CCOCC)CCOCC.O.O.[99Tc]
Standard InCHI:	InChI=1S/2C18H40O4P2.2H2O.Tc/c21-5-19-9-13-23(14-10-20-6-2)17-18-24(15-11-21-7-3)16-12-22-8-4;;;/h25-18H2,1-4H3;2*1H2;/i;;;;1+1
Standard InCHIKey:	HBJYDUADMKVTGP-RCUQKECRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD30

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	2750
0.1-0.2	19601
0.2-0.3	7625
0.3-0.4	775
0.4-0.5	117
0.5-0.6	21
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

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Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6071	NPC61373
Remote Similarity	0.5714	NPC43196
Remote Similarity	0.5625	NPC230452
Remote Similarity	0.5625	NPC317724
Remote Similarity	0.5625	NPC329496

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Drug Structure

NPD30 OpenBabel08201723032D 55 50 0 0 0 0 0 0 0 0999 V2000 0.5000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8923 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7282 -5.2879 0.0000 Tc 0 0 0 0 0 15 0 0 0 0 0 0 12.7583 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7583 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0263 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 32 46 1 0 0 0 0 33 37 1 0 0 0 0 33 43 1 0 0 0 0 34 38 1 0 0 0 0 34 44 1 0 0 0 0 35 39 1 0 0 0 0 35 45 1 0 0 0 0 36 40 1 0 0 0 0 36 46 1 0 0 0 0 37 47 1 0 0 0 0 38 47 1 0 0 0 0 39 48 1 0 0 0 0 40 48 1 0 0 0 0 41 42 1 0 0 0 0 41 47 1 0 0 0 0 42 48 1 0 0 0 0 49 52 1 0 0 0 0 49 53 1 0 0 0 0 50 54 1 0 0 0 0 50 55 1 0 0 0 0 M ISO 1 51 99 M END $$$$

External Identifiers

TTD
DrugBank	DB09160
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug	D06050
PubChem CID
ChEBI
CAS Number	127455-27-0

Drug Properties

Molecular Weight	382.24
ALogP	2.2958
MLogP	2.78
XLogP	3.5
HDA	4
HBD	0
Rotatable Bonds	23
TPSA	64.1
RO5 Violation	1