Detailed Information for S00196

Basic information about inhibitors

IPAD-DB ID S00196
Name 4-(dimethylamino)benzoic acid
Category Synthetic compounds
2D Structure
3D Structure
Molecular Formula C 9 H 1 1 N O 2
Molecular Weight 165.19 g/mol
IUPAC Name 4-(dimethylamino)benzoic acid
InChI InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H, 1-2H3, (H, 11, 12)
InChIKey YDIYEOMDOWUDTJ-UHFFFAOYSA-N
Canonical SMILES CN(C)C1=CC=C(C=C1)C(=O)O
PubChem CID 12092
DrugBank Accession Number -
CAS Registry Number 619-84-1

Biological activity data

Ki -
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein Aβ1-40
Effects
Research Models Neuroblastoma N2A cells, transgenic 5×FAD mice
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME) 165.19
Hac(Computed by SwissADME) 12
Volume(Computed by ADMETlab 2.0) 173.695
Density(Computed by ADMETlab 2.0) 0.95
nRing(Computed by ADMETlab 2.0) 1
MaxRing(Computed by ADMETlab 2.0) 6
nHet(Computed by ADMETlab 2.0) 3
fChar(Computed by ADMETlab 2.0) 0
nRig(Computed by ADMETlab 2.0) 7
Flexibility(Computed by ADMETlab 2.0) 0.286
Stero Centers(Computed by ADMETlab 2.0) 0
LogS(Computed by ADMETlab 2.0) -2.518
LogD(Computed by ADMETlab 2.0) 1.7

ADMET properties

logP(Computed by ADMETlab 2.0) 2.024
TPSA(Computed by SwissADME) 40.54
Hbond Acceptor(Computed by SwissADME) 2
Hbond Donor(Computed by SwissADME) 1
Rotatable Bonds(Computed by SwissADME) 2

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) No
log Kp(Skin Permeation)(Computed by SwissADME) -6.4

Druglikeness

Lipinski(Computed by SwissADME) 0
Ghose(Computed by SwissADME) 0
Veber(Computed by SwissADME) 0
Egan(Computed by SwissADME) 0
Muegge(Computed by SwissADME) 1
Bioavailability Score(Computed by SwissADME) 0.85