EcoDrugPlus


Synonyms	Cilexetil
Status
Molecule Category	UNKNOWN
EPA CompTox	DTXSID80622623

Synonyms

Cilexetil

Status

Molecule Category

UNKNOWN

EPA CompTox

DTXSID80622623


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


InChI Key	VTDCYOLLYVAJSY-UHFFFAOYSA-N
Smiles	CC(C)OC(=O)OC1CCCCC1
InChI	InChI=1S/C10H18O3/c1-8(2)12-10(11)13-9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3

InChI Key

VTDCYOLLYVAJSY-UHFFFAOYSA-N

Smiles

CC(C)OC(=O)OC1CCCCC1

InChI

InChI=1S/C10H18O3/c1-8(2)12-10(11)13-9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3

Property Name	Value
Molecular Formula	C10H18O3
Molecular Weight	186.25
AlogP	2.88
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	35.53
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H18O3

Molecular Weight

186.25

AlogP

2.88

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

2.0

Polar Surface Area

35.53

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

13.0

Resources	Reference
ChEMBL	CHEMBL2104038
SureChEMBL	SCHEMBL3483374

Resources

Reference

ChEMBL

CHEMBL2104038

SureChEMBL

SCHEMBL3483374


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).

CILEXETIL

Structure

Physicochemical Descriptors

Cross References