NPASS drugs

Drug Information

Drug ID:	NPD9575
Drug Name:	Etallobarbital
Molecular Formula:	C9H12N2O3
Canonical SMILES:	C=CCC1(CC)C(=NC(=O)N=C1O)O
Standard InCHI:	"InChI=1S/C9H12N2O3/c1-3-5-9(4-2)6(12)10-8(14)11-7(9)13/h3H,1,4-5H2,2H3,(H2,10,11,12,13,14)"
Standard InCHIKey:	QPADNTZLUBYNEN-UHFFFAOYSA-N
Max Developmental Stage:	Pre-clinical
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9575

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	130279
0.1-0.2	80495
0.2-0.3	957
0.3-0.4	6
0.4-0.5	1
0.5-0.6	2
0.6-0.7	0
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	0.5588	NPC21848
Remote Similarity	0.5135	NPC139510

Drug Structure

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	196.08
ALogP	-0.0949
MLogP	1.9
XLogP	1.626
HDA	5
HBD	2
Rotatable Bonds	6
TPSA	82.25
RO5 Violation	0