NPASS drugs

Drug Information

Drug ID:	NPD4276
Drug Name:	Gadoversetamide
Molecular Formula:	C20H37N5O10.Gd
Canonical SMILES:	COCCN=C(CN(CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=NCCOC)[O-])CC(=O)O)[O-].[Gd+3]
Standard InCHI:	InChI=1S/C20H37N5O10.Gd/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2;/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33);/q;+3/p-3
Standard InCHIKey:	HBEAOBRDTOXWRZ-UHFFFAOYSA-K
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD4276

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	228
0.1-0.2	17938
0.2-0.3	10629
0.3-0.4	1664
0.4-0.5	312
0.5-0.6	114
0.6-0.7	5
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	0.6275	NPC1591
Remote Similarity	0.6143	NPC193280
Remote Similarity	0.6143	NPC314273
Remote Similarity	0.6026	NPC246005
Remote Similarity	0.6	NPC260324
Remote Similarity	0.5915	NPC473985
Remote Similarity	0.5915	NPC28348
Remote Similarity	0.5915	NPC474299
Remote Similarity	0.5915	NPC475808
Remote Similarity	0.5915	NPC474298
Remote Similarity	0.589	NPC141325
Remote Similarity	0.5849	NPC69179
Remote Similarity	0.5833	NPC478256
Remote Similarity	0.5823	NPC84128
Remote Similarity	0.5823	NPC53858
Remote Similarity	0.5811	NPC138435
Remote Similarity	0.58	NPC59650
Remote Similarity	0.5775	NPC10716
Remote Similarity	0.5765	NPC477538
Remote Similarity	0.5765	NPC474576
Remote Similarity	0.5738	NPC329181
Remote Similarity	0.5738	NPC319110
Remote Similarity	0.5698	NPC471098
Remote Similarity	0.5698	NPC62263
Remote Similarity	0.5698	NPC173763
Remote Similarity	0.5694	NPC212866
Remote Similarity	0.5694	NPC29598
Remote Similarity	0.5694	NPC472579
Remote Similarity	0.5658	NPC476324
Remote Similarity	0.5658	NPC476130
Remote Similarity	0.5647	NPC474593
Remote Similarity	0.5647	NPC475801
Remote Similarity	0.5641	NPC31756
Remote Similarity	0.5636	NPC327250
Remote Similarity	0.5616	NPC476285
Remote Similarity	0.5616	NPC476291
Remote Similarity	0.56	NPC43219

Drug Structure

NPD4276 OpenBabel08211704332D 38 36 0 0 0 0 0 0 0 0999 V2000 0.5000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2224 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.0000 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 1.3660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 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 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.8923 -5.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.0263 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3564 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 -7.1421 0.0000 Gd 0 1 0 0 0 15 0 0 0 0 0 0 7.4282 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 16 1 0 0 0 0 11 24 1 0 0 0 0 12 17 1 0 0 0 0 12 25 1 0 0 0 0 13 18 1 0 0 0 0 13 23 1 0 0 0 0 14 19 1 0 0 0 0 14 24 1 0 0 0 0 15 20 1 0 0 0 0 15 25 1 0 0 0 0 16 21 2 3 0 0 0 16 26 1 0 0 0 0 17 22 2 3 0 0 0 17 27 1 0 0 0 0 18 28 2 0 0 0 0 18 29 1 0 0 0 0 19 30 2 0 0 0 0 19 31 1 0 0 0 0 20 32 2 0 0 0 0 20 33 1 0 0 0 0 31 37 1 0 0 0 0 33 38 1 0 0 0 0 M CHG 4 26 -1 27 -1 29 -1 36 3 M END $$$$

External Identifiers

TTD
DrugBank	DB00538
ChEMBL	CHEMBL1200457
IUPHAR/BPS
PharmaGKB	PA164743703
KEGG Drug	D01646
PubChem CID
ChEBI	31644
CAS Number	131069-91-5

Drug Properties

Molecular Weight	504.23
ALogP	-4.3446
MLogP	2.01
XLogP	-3.766
HDA	15
HBD	2
Rotatable Bonds	29
TPSA	213.75
RO5 Violation	2