NPASS drugs

Drug Information

Drug ID:	NPD4288
Drug Name:	Merbromin
Molecular Formula:	C20H9Br2O5.Hg.2Na.H2O
Canonical SMILES:	[O]C1=C=C2Oc3cc([O-])c(cc3C(=C2C=C1Br)c1ccccc1C(=O)[O-])Br.[OH-].[Na+].[Na+].[Hg+]
Standard InCHI:	InChI=1S/C20H9Br2O5.Hg.2Na.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;;;;/h1-7,23H,(H,25,26);;;;1H2/q;3*+1;/p-3
Standard InCHIKey:	IETXPQQHQVBOOJ-UHFFFAOYSA-K
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4288

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	351
0.1-0.2	1477
0.2-0.3	3246
0.3-0.4	8386
0.4-0.5	4425
0.5-0.6	3810
0.6-0.7	6627
0.7-0.8	2566
0.8-0.85	2
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	0.8182	NPC254994
Intermediate Similarity	0.8038	NPC131766
Intermediate Similarity	0.7964	NPC472206
Intermediate Similarity	0.7935	NPC103001
Intermediate Similarity	0.7901	NPC295036
Intermediate Similarity	0.7895	NPC307289
Intermediate Similarity	0.7885	NPC71903
Intermediate Similarity	0.7862	NPC71739
Intermediate Similarity	0.7862	NPC295696
Intermediate Similarity	0.7857	NPC66705

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Drug Structure

NPD4288 OpenBabel08211704462D 32 31 0 0 0 0 0 0 0 0999 V2000 7.4449 -5.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4449 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5788 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5788 -7.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8468 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7128 -5.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7128 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9808 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2487 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8468 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9808 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2487 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9808 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8468 -7.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2487 -7.5167 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.7128 -1.5167 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -6.5167 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9808 -0.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9808 -6.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8468 -8.0167 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2487 -3.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 -2.1947 0.0000 Hg 0 3 0 0 0 15 0 0 0 0 0 0 11.5782 -4.6500 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 11.5782 -0.5167 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 11.5782 -2.5833 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.5782 -2.5833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 13 2 0 0 0 0 6 12 1 0 0 0 0 6 14 2 0 0 0 0 7 15 2 0 0 0 0 7 17 1 0 0 0 0 8 16 2 0 0 0 0 8 18 2 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 27 1 0 0 0 0 18 27 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 31 32 1 0 0 0 0 M RAD 1 24 2 M CHG 6 23 -1 26 -1 28 1 29 1 30 1 31 -1 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	485.87
ALogP	-0.2268
MLogP	2.89
XLogP	6.748
HDA	3
HBD	1
Rotatable Bonds	7
TPSA	92.65
RO5 Violation	1