Basic information about inhibitors

IPAD-DB ID	S00177
Name	Aniline
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 6 H 7 N C 6 H 5 N H 2
Molecular Weight	93.13 g/mol
IUPAC Name	aniline
InChI	InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H, 7H2
InChIKey	PAYRUJLWNCNPSJ-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)N
PubChem CID	6115
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ1-42
Effects
Research Models	Neuroblastoma N2A cells, transgenic 5×FAD mice
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	93.13
Hac(Computed by SwissADME)	7
Volume(Computed by ADMETlab 2.0)	106.863
Density(Computed by ADMETlab 2.0)	0.871
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	1
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	6
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-0.149
LogD(Computed by ADMETlab 2.0)	0.912

ADMET properties

logP(Computed by ADMETlab 2.0)	0.966
TPSA(Computed by SwissADME)	26.02
Hbond Acceptor(Computed by SwissADME)	0
Hbond Donor(Computed by SwissADME)	1
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)	-6.23

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