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

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

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