Basic information about inhibitors

IPAD-DB ID	S00179
Name	4-aminophenol
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 6 H 7 N O
Molecular Weight	109.13 g/mol
IUPAC Name	4-aminophenol
InChI	InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4, 8H, 7H2
InChIKey	PLIKAWJENQZMHA-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=CC=C1N)O
PubChem CID	403
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	(1)Displayed TEAC values close to 1.0, indicating that its radical scavenging capacities are similar to that of Trolox, a water-soluble vitamin E analogue, (2)modulate the aggregation of both metal-free Aβ and metal–Aβ and disassemble the corresponding preformed aggregates,
Research Models	Neuroblastoma N2A cells, transgenic 5×FAD mice
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	109.13
Hac(Computed by SwissADME)	8
Volume(Computed by ADMETlab 2.0)	115.654
Density(Computed by ADMETlab 2.0)	0.943
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	2
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)	-0.871
LogD(Computed by ADMETlab 2.0)	0.454

ADMET properties

logP(Computed by ADMETlab 2.0)	0.141
TPSA(Computed by SwissADME)	46.25
Hbond Acceptor(Computed by SwissADME)	1
Hbond Donor(Computed by SwissADME)	2
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)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.94

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)	1
Bioavailability Score(Computed by SwissADME)	0.55