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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	99036
0.1-0.2	109330
0.2-0.3	3345
0.3-0.4	25
0.4-0.5	1
0.5-0.6	1
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6164	NPC112318
Remote Similarity	0.6164	NPC527337
Remote Similarity	0.5965	NPC314243

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	0
ChEBI	6771
CAS Number	486-67-9

Drug Properties

Molecular Weight	266.1
ALogP	-1.6186
MLogP	2.23
XLogP	1.179
HDA	5
HBD	1
Rotatable Bonds	11
TPSA	91.18
RO5 Violation	0