Chemoinformaics analysis of p-Anisaldehyde
Molecular Weight | 136.15 | nRot | 2 |
Heavy Atom Molecular Weight | 128.086 | nRig | 7 |
Exact Molecular Weight | 136.052 | nRing | 1 |
Solubility: LogS | -2 | nHRing | 0 |
Solubility: LogP | 1.623 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | 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 | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 20.2983 |
nHD | 0 | BPOL | 10.6297 |
QED | 0.576 |
Synth | 1.489 |
Natural Product Likeliness | 0.082 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.009 |
CACO-2 | -4.387 |
MDCK | 0.0000148 |
BBB | 0.988 |
PPB | 0.796078 |
VDSS | 1.034 |
FU | 0.137117 |
CYP1A2-inh | 0.955 |
CYP1A2-sub | 0.789 |
CYP2c19-inh | 0.472 |
CYP2c19-sub | 0.612 |
CYP2c9-inh | 0.055 |
CYP2c9-sub | 0.851 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.842 |
CYP3a4-inh | 0.04 |
CYP3a4-sub | 0.341 |
CL | 7.639 |
T12 | 0.67 |
hERG | 0.119 |
Ames | 0.075 |
ROA | 0.03 |
SkinSen | 0.513 |
Carcinogencity | 0.544 |
EI | 0.995 |
Respiratory | 0.937 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.891946 |