Basic information about inhibitors

IPAD-DB ID	S00195
Name	Benzofuran
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 8 H 6 O
Molecular Weight	118.13 g/mol
IUPAC Name	1-benzofuran
InChI	InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
InChIKey	IANQTJSKSUMEQM-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C2C(=C1)C=CO2
PubChem CID	9223
DrugBank Accession Number	-
CAS Registry Number	271-89-6

Biological activity data

Ki	-
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein
Effects
Research Models
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	118.13
Hac(Computed by SwissADME)	9
Volume(Computed by ADMETlab 2.0)	128.056
Density(Computed by ADMETlab 2.0)	0.922
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	1
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	10
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.684
LogD(Computed by ADMETlab 2.0)	2.802

ADMET properties

logP(Computed by ADMETlab 2.0)	2.578
TPSA(Computed by SwissADME)	13.14
Hbond Acceptor(Computed by SwissADME)	1
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	0

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-5.12

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.55