NPASS drugs

Drug Information

Drug ID:	NPD2057
Drug Name:	Methylene Blue Chloride Hydrate
Molecular Formula:	C16H18N3S.ClH.3H2O
Canonical SMILES:	CN(c1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C)C.O.O.O.[Cl-]
Standard InCHI:	InChI=1S/C16H18N3S.ClH.3H2O/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;;;;/h5-10H,1-4H3;1H;3*1H2/q+1;;;;/p-1
Standard InCHIKey:	XQAXGZLFSSPBMK-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2057

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	1475
0.1-0.2	11344
0.2-0.3	12869
0.3-0.4	2557
0.4-0.5	1774
0.5-0.6	731
0.6-0.7	132
0.7-0.8	6
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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
High Similarity	0.9556	NPC320863
Intermediate Similarity	0.8102	NPC273714
Intermediate Similarity	0.7676	NPC287895
Intermediate Similarity	0.7589	NPC69277
Intermediate Similarity	0.7548	NPC161108
Intermediate Similarity	0.7535	NPC151779
Intermediate Similarity	0.7299	NPC143156
Intermediate Similarity	0.7055	NPC476140
Remote Similarity	0.6972	NPC54102
Remote Similarity	0.6972	NPC162689

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Drug Structure

NPD2057 OpenBabel08211701392D 30 28 0 0 0 0 0 0 0 0999 V2000 0.5385 -2.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4711 -3.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9322 -3.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8649 -2.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4037 -1.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9996 -1.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0670 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 -2.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0670 -2.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4037 -2.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9996 -2.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1343 -1.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1343 -2.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -0.5385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4711 -2.6923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9322 -2.6923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -2.6923 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 -3.9169 1.0795 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 8.5767 -6.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4711 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4902 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5767 -6.4615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5767 -6.4615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4037 -6.4615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 -6.4615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4229 -6.4615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 -6.4615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 M CHG 2 20 1 21 -1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	284.12
ALogP	0.4356
MLogP	2.78
XLogP	3.221
HDA	3
HBD	0
Rotatable Bonds	6
TPSA	19.37
RO5 Violation	0