NPASS drugs

Drug Information

Drug ID:	NPD74
Drug Name:	Magnesium salicylate
Molecular Formula:	2C7H6O3.Mg
Canonical SMILES:	OC(=O)c1ccccc1O.[O-]C(=O)c1ccccc1[O-].[Mg+2]
Standard InCHI:	InChI=1S/2C7H6O3.Mg/c28-6-4-2-1-3-5(6)7(9)10;/h21-4,8H,(H,9,10);/q;;+2/p-2
Standard InCHIKey:	MQHWFIOJQSCFNM-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD74

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	233
0.1-0.2	1436
0.2-0.3	3320
0.3-0.4	8491
0.4-0.5	4979
0.5-0.6	5544
0.6-0.7	5610
0.7-0.8	1137
0.8-0.85	97
0.85-0.9	31
0.9-0.95	11
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	1.0	NPC100551
High Similarity	0.934	NPC223004
High Similarity	0.934	NPC211421
High Similarity	0.9259	NPC312800
High Similarity	0.9259	NPC128825
High Similarity	0.9135	NPC303264
High Similarity	0.9091	NPC94637
High Similarity	0.9091	NPC241089
High Similarity	0.9048	NPC224584
High Similarity	0.9009	NPC90522

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Drug Structure

NPD74 OpenBabel08201723032D 23 22 0 0 0 0 0 0 0 0999 V2000 1.3660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3781 -1.4409 0.0000 Mg 0 2 0 0 0 15 0 0 0 0 0 0 5.8301 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -1.5000 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 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 M CHG 3 8 -1 10 -1 21 2 M END $$$$

External Identifiers

TTD
DrugBank	DB01397
ChEMBL	CHEMBL2106755
IUPHAR/BPS
PharmaGKB	PA450300
KEGG Drug
PubChem CID
ChEBI	6640
CAS Number	18917-89-0

Drug Properties

Molecular Weight	138.03
ALogP	-0.7001
MLogP	1.9
XLogP	2.264
HDA	2
HBD	2
Rotatable Bonds	3
TPSA	57.53
RO5 Violation	0