EcoDrugPlus


Synonyms	Atemorin Dormison Meparfynol Methylparafynol Methylpentynol NSC-28797 Oblivon
Status
Molecule Category	Free-form
UNII	B017BC5B1N
EPA CompTox	DTXSID5021756

Synonyms

Atemorin

Dormison

Meparfynol

Methylparafynol

Methylpentynol

NSC-28797

Oblivon

Status

Molecule Category

Free-form

UNII

B017BC5B1N

EPA CompTox

DTXSID5021756


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	QXLPXWSKPNOQLE-UHFFFAOYSA-N
Smiles	C#CC(C)(O)CC
InChI	InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3

InChI Key

QXLPXWSKPNOQLE-UHFFFAOYSA-N

Smiles

C#CC(C)(O)CC

InChI

InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3

Property Name	Value
Molecular Formula	C6H10O
Molecular Weight	98.14
AlogP	0.78
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C6H10O

Molecular Weight

98.14

AlogP

0.78

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

7.0

Resources	Reference
ChEBI	134752
ChEMBL	CHEMBL501613
DrugBank	DB13733
DrugCentral	1687
FDA SRS	B017BC5B1N
PubChem	6494
SureChEMBL	SCHEMBL78626

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

PubChem

SureChEMBL


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

MEPARFYNOL

Structure

Physicochemical Descriptors

Cross References