NPASS drugs

Drug Information

Drug ID:	NPD1920
Drug Name:	Methaqualone
Molecular Formula:	C16H14N2O
Canonical SMILES:	Cc1nc2ccccc2c(=O)n1c1ccccc1C
Standard InCHI:	"InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3"
Standard InCHIKey:	JEYCTXHKTXCGPB-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1920

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	159869
0.1-0.2	49696
0.2-0.3	2041
0.3-0.4	96
0.4-0.5	22
0.5-0.6	12
0.6-0.7	2
0.7-0.8	0
0.8-0.85	1
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
Intermediate Similarity	0.8125	NPC83214
Remote Similarity	0.6111	NPC207554
Remote Similarity	0.6111	NPC604391
Remote Similarity	0.541	NPC88970
Remote Similarity	0.541	NPC475594
Remote Similarity	0.541	NPC560213
Remote Similarity	0.5323	NPC532474
Remote Similarity	0.5238	NPC471130
Remote Similarity	0.5156	NPC474081
Remote Similarity	0.5156	NPC474041
Remote Similarity	0.5156	NPC473815
Remote Similarity	0.5156	NPC502230
Remote Similarity	0.5156	NPC600977
Remote Similarity	0.5082	NPC150308
Remote Similarity	0.5082	NPC608843

Drug Structure

External Identifiers

TTD	DIB008948
DrugBank	DB04833
ChEMBL	CHEMBL282052
IUPHAR/BPS
PharmaGKB
KEGG Drug	D00557
PubChem CID	0
ChEBI	6821
CAS Number	72-44-6

Drug Properties

Molecular Weight	250.11
ALogP	0.0518
MLogP	2.89
XLogP	4.614
HDA	3
HBD	0
Rotatable Bonds	3
TPSA	32.67
RO5 Violation	0