NPASS drugs

Drug Information

Drug ID:	NPD6280
Drug Name:	Amiodarone
Molecular Formula:	C25H29I2NO3
Canonical SMILES:	CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)OCCN(CC)CC)cccc2
Standard InCHI:	InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
Standard InCHIKey:	IYIKLHRQXLHMJQ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6280

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	185
0.1-0.2	1240
0.2-0.3	3205
0.3-0.4	8570
0.4-0.5	4096
0.5-0.6	6438
0.6-0.7	6180
0.7-0.8	976
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.795	NPC156244
Intermediate Similarity	0.7901	NPC67654
Intermediate Similarity	0.7888	NPC472406
Intermediate Similarity	0.7866	NPC247677
Intermediate Similarity	0.7866	NPC160015
Intermediate Similarity	0.7848	NPC17262
Intermediate Similarity	0.7848	NPC27798
Intermediate Similarity	0.7848	NPC93241
Intermediate Similarity	0.7818	NPC260902
Intermediate Similarity	0.7818	NPC296957

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Drug Structure

NPD6280 OpenBabel08211709092D 31 33 0 0 0 0 0 0 0 0999 V2000 3.9945 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1680 -7.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5281 -5.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1898 -7.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5499 -5.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9026 -5.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5936 -5.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0193 -2.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6884 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3283 -3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9756 -3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 -1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3065 -3.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6592 -4.4053 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.9537 -3.3349 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.8808 -6.1880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0485 -0.2738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6155 -4.8212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 28 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 18 2 0 0 0 0 11 22 1 0 0 0 0 12 21 2 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 25 1 0 0 0 0 20 27 1 0 0 0 0 21 31 1 0 0 0 0 22 23 2 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000496
DrugBank	DB01118
ChEMBL	CHEMBL633
IUPHAR/BPS	2566
PharmaGKB	PA448383
KEGG Drug	D02910
PubChem CID	2157
ChEBI	2663
CAS Number	1951-25-3

Drug Properties

Molecular Weight	645.02
ALogP	2.7409
MLogP	3.55
XLogP	7.777
HDA	2
HBD	0
Rotatable Bonds	16
TPSA	42.68
RO5 Violation	2