NPASS drugs

Drug Information

Drug ID:	NPD1347
Drug Name:	Methohexital
Molecular Formula:	C14H18N2O3
Canonical SMILES:	C=CCC1(C(C#CCC)C)C(=NC(=O)N(C1=O)C)O
Standard InCHI:	InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)
Standard InCHIKey:	NZXKDOXHBHYTKP-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1347

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	40
0.1-0.2	1460
0.2-0.3	19136
0.3-0.4	9443
0.4-0.5	774
0.5-0.6	35
0.6-0.7	2
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	0.6667	NPC124849
Remote Similarity	0.6667	NPC21848

Drug Structure

External Identifiers

TTD	DAP000677
DrugBank	DB00474
ChEMBL	CHEMBL7413
IUPHAR/BPS	7233
PharmaGKB	PA164784030
KEGG Drug	D04985
PubChem CID	9034
ChEBI	102216
CAS Number	151-83-7

Drug Properties

Molecular Weight	262.13
ALogP	1.096
MLogP	2.45
XLogP	2.114
HDA	5
HBD	1
Rotatable Bonds	7
TPSA	69.97
RO5 Violation	0