NPASS drugs

Drug Information

Drug ID:	NPD325
Drug Name:	Butabarbital
Molecular Formula:	C10H16N2O3
Canonical SMILES:	CCC(C1(CC)C(=NC(=O)N=C1O)O)C
Standard InCHI:	"InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)"
Standard InCHIKey:	ZRIHAIZYIMGOAB-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD325

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	109758
0.1-0.2	99484
0.2-0.3	2475
0.3-0.4	18
0.4-0.5	3
0.5-0.6	1
0.6-0.7	1
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	0.625	NPC21848
Remote Similarity	0.5714	NPC139510

Drug Structure

External Identifiers

TTD	DAP000667
DrugBank	DB00237
ChEMBL	CHEMBL449
IUPHAR/BPS	7137
PharmaGKB	PA164743463
KEGG Drug	D03180
PubChem CID	2479
ChEBI	3228
CAS Number	125-40-6

Drug Properties

Molecular Weight	212.12
ALogP	-1.2269
MLogP	2.01
XLogP	2.5
HDA	5
HBD	2
Rotatable Bonds	8
TPSA	82.25
RO5 Violation	0