NPASS drugs

Drug Information

Drug ID:	NPD6279
Drug Name:	Amiodarone Hydrochloride
Molecular Formula:	C25H29I2NO3.ClH
Canonical SMILES:	CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)OCCN(CC)CC)cccc2.Cl
Standard InCHI:	InChI=1S/C25H29I2NO3.ClH/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;1H
Standard InCHIKey:	ITPDYQOUSLNIHG-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6279

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

NPD6279 OpenBabel08211709092D 32 33 0 0 0 0 0 0 0 0999 V2000 5.5685 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7419 -9.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1020 -7.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5685 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7637 -9.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1239 -7.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0685 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0685 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 -8.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1676 -7.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5932 -5.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2405 -4.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2624 -4.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9022 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5495 -5.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5685 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 -3.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9533 -3.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8804 -6.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2331 -6.7419 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.5277 -5.6714 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 7.4547 -8.5246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6225 -2.6104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1894 -7.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5739 -2.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1499 -1.5433 0.0000 Cl 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
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

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