NPASS drugs

Drug Information

Drug ID:	NPD790
Drug Name:	Hexobarbital
Molecular Formula:	C12H16N2O3
Canonical SMILES:	O=C1N=C(O)C(C(=O)N1C)(C)C1=CCCCC1
Standard InCHI:	InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)
Standard InCHIKey:	UYXAWHWODHRRMR-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD790

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	49
0.1-0.2	406
0.2-0.3	8846
0.3-0.4	14309
0.4-0.5	6657
0.5-0.6	617
0.6-0.7	6
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 Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6408	NPC314500
Remote Similarity	0.6239	NPC77703
Remote Similarity	0.6168	NPC476449
Remote Similarity	0.6	NPC17143
Remote Similarity	0.6	NPC47230
Remote Similarity	0.6	NPC477964
Remote Similarity	0.5981	NPC477290
Remote Similarity	0.5966	NPC33742
Remote Similarity	0.5941	NPC471595
Remote Similarity	0.5917	NPC477121
Remote Similarity	0.5877	NPC271269
Remote Similarity	0.5856	NPC233932
Remote Similarity	0.5847	NPC7797
Remote Similarity	0.5843	NPC124849
Remote Similarity	0.5843	NPC21848
Remote Similarity	0.5842	NPC224072
Remote Similarity	0.5841	NPC474563
Remote Similarity	0.5841	NPC476877
Remote Similarity	0.5826	NPC251330
Remote Similarity	0.5784	NPC477584
Remote Similarity	0.5776	NPC140251
Remote Similarity	0.5776	NPC307903
Remote Similarity	0.5752	NPC226509
Remote Similarity	0.5752	NPC152718
Remote Similarity	0.5739	NPC476876
Remote Similarity	0.5738	NPC471673
Remote Similarity	0.5714	NPC324506
Remote Similarity	0.569	NPC475800
Remote Similarity	0.5656	NPC216335
Remote Similarity	0.5652	NPC469958
Remote Similarity	0.5645	NPC477140
Remote Similarity	0.5645	NPC477143
Remote Similarity	0.5641	NPC207820
Remote Similarity	0.5641	NPC476276
Remote Similarity	0.5625	NPC160817
Remote Similarity	0.5625	NPC84790
Remote Similarity	0.5625	NPC234542
Remote Similarity	0.562	NPC276949
Remote Similarity	0.562	NPC35850
Remote Similarity	0.5603	NPC154601
Remote Similarity	0.5603	NPC476328
Remote Similarity	0.56	NPC178852

Drug Structure

External Identifiers

TTD	DAP000688
DrugBank	DB01355
ChEMBL	CHEMBL7728
IUPHAR/BPS
PharmaGKB	PA449875
KEGG Drug	D01071
PubChem CID	3608
ChEBI	5706
CAS Number	56-29-1

Drug Properties

Molecular Weight	236.12
ALogP	-0.579
MLogP	2.23
XLogP	1.515
HDA	5
HBD	1
Rotatable Bonds	4
TPSA	69.97
RO5 Violation	0