NPASS drugs

Drug Information

Drug ID:	NPD1433
Drug Name:	Gadopentetate dimeglumine
Molecular Formula:	C14H23N3O10.2C7H17NO5.Gd
Canonical SMILES:	[O-]C(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)[O-])CC(=O)[O-].CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.[Gd+3]
Standard InCHI:	InChI=1S/C14H23N3O10.2C7H17NO5.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;21-8-2-4(10)6(12)7(13)5(11)3-9;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);24-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1
Standard InCHIKey:	LGMLJQFQKXPRGA-VPVMAENOSA-K
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD1433

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	788
0.1-0.2	23351
0.2-0.3	5571
0.3-0.4	844
0.4-0.5	278
0.5-0.6	50
0.6-0.7	6
0.7-0.8	2
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
Intermediate Similarity	0.7179	NPC59650
Intermediate Similarity	0.7143	NPC216443
Remote Similarity	0.6327	NPC195448
Remote Similarity	0.6279	NPC134570
Remote Similarity	0.6136	NPC1591
Remote Similarity	0.6087	NPC274550
Remote Similarity	0.6034	NPC177191
Remote Similarity	0.6	NPC69179
Remote Similarity	0.5918	NPC198301
Remote Similarity	0.5814	NPC260324
Remote Similarity	0.5714	NPC325909
Remote Similarity	0.561	NPC126681
Remote Similarity	0.56	NPC40511

Drug Structure

NPD1433 OpenBabel08211700192D 68 64 0 0 1 0 0 0 0 0999 V2000 3.9641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 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 4.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 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 7.4282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.5000 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 3.9641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6962 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2224 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3564 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3564 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6244 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4904 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6244 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.2224 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2224 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2224 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3564 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3564 -10.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6244 -9.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4904 -11.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6244 -10.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.2224 -9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2224 -11.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -12.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -11.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4782 -1.9705 0.0000 Gd 0 1 0 0 0 15 0 0 0 0 0 0 5.6962 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0885 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2224 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0885 -9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2224 -12.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -12.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -10.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 11 21 1 0 0 0 0 12 22 2 0 0 0 0 12 23 1 0 0 0 0 13 24 2 0 0 0 0 13 25 1 0 0 0 0 14 26 2 0 0 0 0 14 27 1 0 0 0 0 25 55 1 0 0 0 0 27 56 1 0 0 0 0 28 35 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 29 1 6 0 0 0 31 33 1 0 0 0 0 31 37 1 0 0 0 0 32 30 1 6 0 0 0 32 34 1 0 0 0 0 32 38 1 0 0 0 0 33 34 1 0 0 0 0 33 39 1 1 0 0 0 34 40 1 6 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 39 61 1 0 0 0 0 40 62 1 0 0 0 0 41 48 1 0 0 0 0 42 48 1 0 0 0 0 43 49 1 0 0 0 0 44 42 1 6 0 0 0 44 46 1 0 0 0 0 44 50 1 0 0 0 0 45 43 1 6 0 0 0 45 47 1 0 0 0 0 45 51 1 0 0 0 0 46 47 1 0 0 0 0 46 52 1 1 0 0 0 47 53 1 6 0 0 0 48 63 1 0 0 0 0 49 64 1 0 0 0 0 50 65 1 0 0 0 0 51 66 1 0 0 0 0 52 67 1 0 0 0 0 53 68 1 0 0 0 0 M CHG 4 19 -1 21 -1 23 -1 54 3 M END $$$$

External Identifiers

TTD
DrugBank	DB00789
ChEMBL	CHEMBL1200431
IUPHAR/BPS
PharmaGKB	PA164748760
KEGG Drug	D01707
PubChem CID
ChEBI	31797
CAS Number	86050-77-3

Drug Properties

Molecular Weight	390.11
ALogP	-4.1554
MLogP	1.57
XLogP	-4.764
HDA	13
HBD	2
Rotatable Bonds	21
TPSA	204.71
RO5 Violation	2