IPAD-DB ID | D00930 |
Name | 4-nitrobenzoic acid |
Category | Drugs |
2D Structure |
|
3D Structure | |
Molecular Formula | C 7 H 5 N O 4 |
Molecular Weight | 167.12 |
IUPAC Name | 4-nitrobenzoic acid |
InChI | InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10) |
InChIKey | OTLNPYWUJOZPPA-UHFFFAOYSA-N |
Canonical SMILES | C1=CC(=CC=C1C(=O)O)[N+](=O)[O-] |
PubChem CID | 6108 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Ki | - |
EC50 | - |
IC50 | - |
Inhibition | - |
Toxicity | - |
ROS(reactive oxygen species) | - |
Metal Chelating | - |
BBB(blood-brain barrier) | - |
Target Protein | Monoamine Oxidase B (MAOB) |
Effects | - |
Research Models | - |
Ref. Link |
Molecular Weight(Computed by SwissADME) | 167.12 |
Hac(Computed by SwissADME) | 12 |
Volume(Computed by ADMETlab 2.0) | 154.047 |
Density(Computed by ADMETlab 2.0) | 1.084 |
nRing(Computed by ADMETlab 2.0) | 1 |
MaxRing(Computed by ADMETlab 2.0) | 6 |
nHet(Computed by ADMETlab 2.0) | 5 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 8 |
Flexibility(Computed by ADMETlab 2.0) | 0.25 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -2.755 |
LogD(Computed by ADMETlab 2.0) | 1.214 |
logP(Computed by ADMETlab 2.0) | 1.88 |
TPSA(Computed by SwissADME) | 83.12 |
Hbond Acceptor(Computed by SwissADME) | 4 |
Hbond Donor(Computed by SwissADME) | 1 |
Rotatable Bonds(Computed by SwissADME) | 2 |
GI Absorption(Computed by SwissADME) | High |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
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) | -5.98 |
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) | 0.56 |