EcoDrugPlus


Synonyms	N-Butylphthalide Rac-3-n-butylphthalide
Status
Molecule Category	Free-form
UNII	822Q956KGM
EPA CompTox	DTXSID50863687

Synonyms

N-Butylphthalide

Rac-3-n-butylphthalide

Status

Molecule Category

Free-form

UNII

822Q956KGM

EPA CompTox

DTXSID50863687


InChI Key	HJXMNVQARNZTEE-UHFFFAOYSA-N
Smiles	CCCCC1OC(=O)c2ccccc21
InChI	InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3

InChI Key

HJXMNVQARNZTEE-UHFFFAOYSA-N

Smiles

CCCCC1OC(=O)c2ccccc21

InChI

InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3

Property Name	Value
Molecular Formula	C12H14O2
Molecular Weight	190.24
AlogP	3.09
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	26.3
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H14O2

Molecular Weight

190.24

AlogP

3.09

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

26.3

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

14.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	-	-	-	2.67
Enzyme Oxidoreductase	-	-	-	-	11.2-18.2
Membrane receptor	-	-	-	-	1.2

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Hydrolase

2.67

Enzyme Oxidoreductase

11.2-18.2

Membrane receptor

1.2

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	-	1.2-18.2
Oryctolagus cuniculus	-	-	-	-	9.5-67.8
Rattus norvegicus	-	-	-	-	2.67-9.5

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

1.2-18.2

Oryctolagus cuniculus

9.5-67.8

Rattus norvegicus

2.67-9.5

Resources	Reference
ChEMBL	CHEMBL248594
DrugBank	DB12749
DrugCentral	5257
FDA SRS	822Q956KGM
Human Metabolome Database	HMDB0032064
SureChEMBL	SCHEMBL716879

Resources

Reference

ChEMBL

DrugBank

DrugCentral

FDA SRS

Human Metabolome Database

HMDB0032064

SureChEMBL

SCHEMBL716879

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

RAC-3-N-BUTYLPHTHALIDE

Structure

Physicochemical Descriptors

Pharmacology

Cross References