EcoDrugPlus


Synonyms	K 12148 K-12148 Lifibrol
Status
Molecule Category	UNKNOWN
UNII	6KWX9X0Q5K

Synonyms

K 12148

K-12148

Lifibrol

Status

Molecule Category

UNKNOWN

UNII

6KWX9X0Q5K


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


InChI Key	LNXBEIZREVRNTF-UHFFFAOYSA-N
Smiles	CC(C)(C)c1ccc(CCC(O)COc2ccc(C(=O)O)cc2)cc1
InChI	InChI=1S/C21H26O4/c1-21(2,3)17-9-4-15(5-10-17)6-11-18(22)14-25-19-12-7-16(8-13-19)20(23)24/h4-5,7-10,12-13,18,22H,6,11,14H2,1-3H3,(H,23,24)

InChI Key

LNXBEIZREVRNTF-UHFFFAOYSA-N

Smiles

CC(C)(C)c1ccc(CCC(O)COc2ccc(C(=O)O)cc2)cc1

InChI

InChI=1S/C21H26O4/c1-21(2,3)17-9-4-15(5-10-17)6-11-18(22)14-25-19-12-7-16(8-13-19)20(23)24/h4-5,7-10,12-13,18,22H,6,11,14H2,1-3H3,(H,23,24)

Property Name	Value
Molecular Formula	C21H26O4
Molecular Weight	342.44
AlogP	4.05
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	66.76
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H26O4

Molecular Weight

342.44

AlogP

4.05

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

66.76

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

25.0

Resources	Reference
ChEMBL	CHEMBL2105019
DrugBank	DB12448
FDA SRS	6KWX9X0Q5K
Guide to Pharmacology	5885
PubChem	57112
SureChEMBL	SCHEMBL140583

Resources

Reference

ChEMBL

CHEMBL2105019

DrugBank

DB12448

FDA SRS

6KWX9X0Q5K

Guide to Pharmacology

5885

PubChem

57112

SureChEMBL

SCHEMBL140583


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).

LIFIBROL

Structure

Physicochemical Descriptors

Cross References