Detailed Information for C00315

Basic information about inhibitors

IPAD-DB ID C00315
Name 3–Nitrophenol
Category Natural compounds
2D Structure
3D Structure
Molecular Formula C 6 H 5 N O 3
Molecular Weight 139.11 g/mol
IUPAC Name 3-nitrophenol
InChI InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4, 8H
InChIKey RTZZCYNQPHTPPL-UHFFFAOYSA-N
Canonical SMILES C1=CC(=CC(=C1)O)[N+](=O)[O-]
PubChem CID 11137
DrugBank Accession Number -
CAS Registry Number 554-84-7

Biological activity data

Ki -
EC50 -
IC50 80 μM (fAβ1-40),
Inhibition -
Toxicity -
ROS(reactive oxygen species) -
Metal Chelating -
BBB(blood-brain barrier) -
Target Protein Aβ1-40
Effects -
Research Models Human embryonic kidney (HEK) 293 cells
Main Source -
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME) 139.11
Hac(Computed by SwissADME) 10
Volume(Computed by ADMETlab 2.0) 130.598
Density(Computed by ADMETlab 2.0) 1.065
nRing(Computed by ADMETlab 2.0) 1
MaxRing(Computed by ADMETlab 2.0) 6
nHet(Computed by ADMETlab 2.0) 4
fChar(Computed by ADMETlab 2.0) 0
nRig(Computed by ADMETlab 2.0) 7
Flexibility(Computed by ADMETlab 2.0) 0.143
Stero Centers(Computed by ADMETlab 2.0) 0
LogS(Computed by ADMETlab 2.0) -1.198
LogD(Computed by ADMETlab 2.0) 1.936

ADMET properties

logP(Computed by ADMETlab 2.0) 1.664
TPSA(Computed by SwissADME) 66.05
Hbond Acceptor(Computed by SwissADME) 3
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) 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) -5.73

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