NPASS drugs

Drug Information

Drug ID:	NPD2260
Drug Name:	Gadoteric acid
Molecular Formula:	C16H28N4O8.Gd
Canonical SMILES:	[O-]C(=O)CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)O)CC(=O)[O-].[Gd+3]
Standard InCHI:	InChI=1S/C16H28N4O8.Gd/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3
Standard InCHIKey:	GFSTXYOTEVLASN-UHFFFAOYSA-K
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD2260

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	537
0.1-0.2	22684
0.2-0.3	6409
0.3-0.4	916
0.4-0.5	310
0.5-0.6	30
0.6-0.7	4
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	0.6829	NPC59650
Remote Similarity	0.6818	NPC216443
Remote Similarity	0.6078	NPC195448
Remote Similarity	0.6	NPC134570
Remote Similarity	0.587	NPC1591
Remote Similarity	0.5833	NPC274550
Remote Similarity	0.5833	NPC177191
Remote Similarity	0.5745	NPC69179
Remote Similarity	0.5686	NPC198301

Drug Structure

NPD2260 OpenBabel08211701392D 30 29 0 0 0 0 0 0 0 0999 V2000 7.0781 -3.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0781 -4.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7121 -2.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7121 -2.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7121 -6.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7121 -6.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 -3.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 -4.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2852 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2852 -6.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1390 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1390 -6.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2511 -2.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0264 -7.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3978 -1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 -6.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5781 -2.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5781 -5.6122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8461 -2.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8461 -5.6122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5100 -3.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9583 -1.7247 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0605 -7.5440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7335 -7.9923 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3637 -0.9483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9142 -5.0946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 -6.7676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2149 -0.4535 0.0000 Gd 0 1 0 0 0 15 0 0 0 0 0 0 0.5000 -6.5088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 25 2 0 0 0 0 15 26 1 0 0 0 0 16 27 2 0 0 0 0 16 28 1 0 0 0 0 28 30 1 0 0 0 0 M CHG 4 22 -1 24 -1 26 -1 29 3 M END $$$$

External Identifiers

TTD
DrugBank	DB09132
ChEMBL	CHEMBL3833326
IUPHAR/BPS
PharmaGKB
KEGG Drug	D08007
PubChem CID
ChEBI	73732
CAS Number	72573-82-1

Drug Properties

Molecular Weight	401.17
ALogP	-3.6542
MLogP	1.9
XLogP	-4.503
HDA	12
HBD	1
Rotatable Bonds	12
TPSA	170.65
RO5 Violation	1