NPASS drugs

Drug Information

Drug ID:	NPD1048
Drug Name:	Mersalyl
Molecular Formula:	C13H16NO5.Hg.H2O
Canonical SMILES:	COC(CN=C(c1ccccc1OCC(=O)[O-])O)[CH2].O.[Hg+]
Standard InCHI:	InChI=1S/C13H16NO5.Hg.H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);;1H2/q;+1;/p-1
Standard InCHIKey:	HQRSUIDICNOLPX-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD1048

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	91
0.1-0.2	671
0.2-0.3	3132
0.3-0.4	8994
0.4-0.5	4256
0.5-0.6	7398
0.6-0.7	6040
0.7-0.8	307
0.8-0.85	1
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	0.808	NPC227553
Intermediate Similarity	0.7986	NPC313414
Intermediate Similarity	0.7971	NPC105541
Intermediate Similarity	0.7931	NPC132771
Intermediate Similarity	0.7923	NPC5932
Intermediate Similarity	0.7803	NPC31314
Intermediate Similarity	0.7803	NPC193193
Intermediate Similarity	0.777	NPC471953
Intermediate Similarity	0.777	NPC470392
Intermediate Similarity	0.776	NPC194034

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Drug Structure

NPD1048 OpenBabel08201723592D 24 22 0 0 1 0 0 0 0 0999 V2000 2.4553 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2184 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2184 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2658 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2658 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4079 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4553 -4.4000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3131 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3131 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3131 -6.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4079 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3131 -7.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2658 -5.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3605 -1.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5026 -3.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 -4.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 -3.2641 0.0000 Hg 0 3 0 0 0 15 0 0 0 0 0 0 11.3237 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3131 -0.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3237 -0.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3237 -0.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 3 0 0 0 13 17 1 0 0 0 0 17 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 M RAD 1 1 2 M CHG 2 16 -1 20 1 M END $$$$

External Identifiers

TTD
DrugBank	DB09338
ChEMBL	CHEMBL1201330
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	6771
CAS Number	486-67-9

Drug Properties

Molecular Weight	266.10
ALogP	-1.6186
MLogP	2.23
XLogP	1.179
HDA	5
HBD	1
Rotatable Bonds	11
TPSA	91.18
RO5 Violation	0