NPASS drugs

Drug Information

Drug ID:	NPD742
Drug Name:	Methsuximide
Molecular Formula:	C12H13NO2
Canonical SMILES:	CN1C(=O)CC(C1=O)(C)c1ccccc1
Standard InCHI:	InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3
Standard InCHIKey:	AJXPJJZHWIXJCJ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD742

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	78
0.1-0.2	1101
0.2-0.3	4374
0.3-0.4	14776
0.4-0.5	8836
0.5-0.6	1412
0.6-0.7	290
0.7-0.8	20
0.8-0.85	2
0.85-0.9	1
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
High Similarity	0.8544	NPC55529
Intermediate Similarity	0.8454	NPC71140
Intermediate Similarity	0.8	NPC256452
Intermediate Similarity	0.75	NPC473418
Intermediate Similarity	0.7431	NPC45033
Intermediate Similarity	0.7387	NPC158854
Intermediate Similarity	0.7379	NPC474974
Intermediate Similarity	0.7304	NPC473573
Intermediate Similarity	0.7282	NPC473661
Intermediate Similarity	0.7245	NPC474088

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DAP001253
DrugBank	DB05246
ChEMBL	CHEMBL697
IUPHAR/BPS	7228
PharmaGKB	PA164743145
KEGG Drug
PubChem CID	6476
ChEBI	6846
CAS Number	77-41-8

Drug Properties

Molecular Weight	203.09
ALogP	-0.349
MLogP	2.45
XLogP	2.573
HDA	3
HBD	0
Rotatable Bonds	3
TPSA	37.38
RO5 Violation	0