NPASS drugs

Drug Information

Drug ID:	NPD611
Drug Name:	Pentobarbital
Molecular Formula:	C11H18N2O3
Canonical SMILES:	CCCC(C1(CC)C(=NC(=O)N=C1O)O)C
Standard InCHI:	"InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)"
Standard InCHIKey:	WEXRUCMBJFQVBZ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD611

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	101454
0.1-0.2	106659
0.2-0.3	3604
0.3-0.4	19
0.4-0.5	2
0.5-0.6	1
0.6-0.7	0
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	0.8	NPC21848
Remote Similarity	0.5405	NPC139510

Drug Structure

External Identifiers

TTD	DAP000671
DrugBank	DB00312
ChEMBL	CHEMBL448
IUPHAR/BPS	5480
PharmaGKB	PA450859
KEGG Drug	D00499
PubChem CID	4737
ChEBI	7983
CAS Number	76-74-4

Drug Properties

Molecular Weight	226.13
ALogP	-0.9713
MLogP	2.12
XLogP	3.069
HDA	5
HBD	2
Rotatable Bonds	9
TPSA	82.25
RO5 Violation	0