Chemoinformaics analysis of P-TOLUALDEHYDE
Molecular Weight | 120.151 | nRot | 1 |
Heavy Atom Molecular Weight | 112.087 | nRig | 7 |
Exact Molecular Weight | 120.058 | nRing | 1 |
Solubility: LogS | -2.206 | nHRing | 0 |
Solubility: LogP | 2.062 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 19.4963 |
nHD | 0 | BPOL | 8.89366 |
QED | 0.516 |
Synth | 1.522 |
Natural Product Likeliness | -0.187 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.019 |
HIA | 0.006 |
CACO-2 | -4.331 |
MDCK | 0.0000224 |
BBB | 0.985 |
PPB | 0.81856 |
VDSS | 1.206 |
FU | 0.189061 |
CYP1A2-inh | 0.968 |
CYP1A2-sub | 0.477 |
CYP2c19-inh | 0.517 |
CYP2c19-sub | 0.6 |
CYP2c9-inh | 0.133 |
CYP2c9-sub | 0.621 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.682 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.365 |
CL | 5.424 |
T12 | 0.671 |
hERG | 0.071 |
Ames | 0.051 |
ROA | 0.02 |
SkinSen | 0.284 |
Carcinogencity | 0.172 |
EI | 0.997 |
Respiratory | 0.975 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.899946 |