NPASS drugs

Drug Information

Drug ID:	NPD9625
Drug Name:	Metharbital
Molecular Formula:	C9H14N2O3
Canonical SMILES:	CCC1(CC)C(=NC(=O)N(C1=O)C)O
Standard InCHI:	InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)
Standard InCHIKey:	FWJKNZONDWOGMI-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9625

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	44
0.1-0.2	14854
0.2-0.3	14057
0.3-0.4	1625
0.4-0.5	269
0.5-0.6	37
0.6-0.7	4
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	0.6104	NPC209156
Remote Similarity	0.6053	NPC214532
Remote Similarity	0.6053	NPC76297
Remote Similarity	0.6053	NPC196007
Remote Similarity	0.5938	NPC21142
Remote Similarity	0.5897	NPC161774
Remote Similarity	0.5897	NPC256312
Remote Similarity	0.5897	NPC266888
Remote Similarity	0.5844	NPC470781
Remote Similarity	0.5833	NPC105297
Remote Similarity	0.5833	NPC315551
Remote Similarity	0.5811	NPC128005
Remote Similarity	0.5811	NPC84182
Remote Similarity	0.5676	NPC128559

Drug Structure

External Identifiers

TTD	DAP000675
DrugBank	DB00463
ChEMBL	CHEMBL450
IUPHAR/BPS	7230
PharmaGKB	PA164746525
KEGG Drug	D01382
PubChem CID	4099
ChEBI	31827
CAS Number	50-11-3

Drug Properties

Molecular Weight	198.10
ALogP	-0.6214
MLogP	1.9
XLogP	0.91
HDA	5
HBD	1
Rotatable Bonds	6
TPSA	69.97
RO5 Violation	0