Basic information about inhibitors

IPAD-DB ID	S00190
Name	4-(dimethylamino)phenol
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 8 H 1 1 N O
Molecular Weight	137.18 g/mol
IUPAC Name	4-(dimethylamino)phenol
InChI	InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6, 10H, 1-2H3
InChIKey	JVVRCYWZTJLJSG-UHFFFAOYSA-N
Canonical SMILES	CN(C)C1=CC=C(C=C1)O
PubChem CID	22174
DrugBank Accession Number	-
CAS Registry Number	619-60-3

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)	137.18
Hac(Computed by SwissADME)	10
Volume(Computed by ADMETlab 2.0)	150.245
Density(Computed by ADMETlab 2.0)	0.912
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)	0.167
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-1.365
LogD(Computed by ADMETlab 2.0)	1.773

ADMET properties

logP(Computed by ADMETlab 2.0)	1.504
TPSA(Computed by SwissADME)	23.47
Hbond Acceptor(Computed by SwissADME)	1
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	1

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)	-5.62

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.55