NPASS drugs

Drug Information

Drug ID:	NPD2692
Drug Name:	Gadoteridol
Molecular Formula:	C17H32N4O7.Gd
Canonical SMILES:	CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O.[Gd+3]
Standard InCHI:	InChI=1S/C17H32N4O7.Gd/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3
Standard InCHIKey:	DPNNNPAKRZOSMO-UHFFFAOYSA-K
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD2692

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	115
0.1-0.2	15428
0.2-0.3	12213
0.3-0.4	2494
0.4-0.5	527
0.5-0.6	105
0.6-0.7	8
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	0.6316	NPC295832
Remote Similarity	0.6316	NPC198398
Remote Similarity	0.6316	NPC27359
Remote Similarity	0.617	NPC59650
Remote Similarity	0.6102	NPC325180
Remote Similarity	0.6102	NPC35816
Remote Similarity	0.6029	NPC10716
Remote Similarity	0.6	NPC1591
Remote Similarity	0.5957	NPC325909
Remote Similarity	0.5942	NPC212866
Remote Similarity	0.5942	NPC29598
Remote Similarity	0.5882	NPC216443
Remote Similarity	0.5821	NPC160661
Remote Similarity	0.5821	NPC472609
Remote Similarity	0.5789	NPC81384
Remote Similarity	0.5694	NPC55274
Remote Similarity	0.5692	NPC177191
Remote Similarity	0.5616	NPC263281
Remote Similarity	0.5616	NPC178919
Remote Similarity	0.5614	NPC195448

Drug Structure

NPD2692 OpenBabel08211702172D 30 29 0 0 1 0 0 0 0 0999 V2000 4.8672 -9.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0567 -6.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9227 -6.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1907 -6.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 -5.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 -4.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9227 -3.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1907 -3.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 -3.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3155 -7.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7247 -5.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3886 -4.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7979 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 -8.5440 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4659 -6.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6475 -3.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5050 -1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 -6.8710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 -5.5050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 -4.5050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0567 -3.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6425 -8.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.9885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 -7.4368 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.6134 -3.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9404 -2.5731 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4709 -1.7247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2462 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0580 -3.6235 0.0000 Gd 0 1 0 0 0 15 0 0 0 0 0 0 2.9354 -8.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 21 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 17 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 25 2 0 0 0 0 16 26 1 0 0 0 0 17 27 2 0 0 0 0 17 28 1 0 0 0 0 22 30 1 0 0 0 0 M CHG 4 24 -1 26 -1 28 -1 29 3 M END $$$$

External Identifiers

TTD
DrugBank	DB00597
ChEMBL	CHEMBL1200593
IUPHAR/BPS
PharmaGKB	PA164746463
KEGG Drug	D01137
PubChem CID
ChEBI	31643
CAS Number	120066-54-8

Drug Properties

Molecular Weight	401.20
ALogP	-3.6604
MLogP	2.12
XLogP	-4.134
HDA	11
HBD	1
Rotatable Bonds	13
TPSA	153.58
RO5 Violation	1