Chemoinformaics analysis of 24-METHYLLOPHENOL
Molecular Weight | 414.718 | nRot | 5 |
Heavy Atom Molecular Weight | 364.318 | nRig | 20 |
Exact Molecular Weight | 414.386 | nRing | 4 |
Solubility: LogS | -6.955 | nHRing | 0 |
Solubility: LogP | 7.223 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 82.5716 |
nHD | 1 | BPOL | 50.1604 |
QED | 0.451 |
Synth | 4.656 |
Natural Product Likeliness | 3.09 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.92 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.818 |
MDCK | 0.0000075 |
BBB | 0.682 |
PPB | 0.972237 |
VDSS | 2.756 |
FU | 0.0123215 |
CYP1A2-inh | 0.044 |
CYP1A2-sub | 0.535 |
CYP2c19-inh | 0.059 |
CYP2c19-sub | 0.965 |
CYP2c9-inh | 0.076 |
CYP2c9-sub | 0.446 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.859 |
CYP3a4-inh | 0.149 |
CYP3a4-sub | 0.86 |
CL | 16.916 |
T12 | 0.01 |
hERG | 0.028 |
Ames | 0.043 |
ROA | 0.099 |
SkinSen | 0.068 |
Carcinogencity | 0.019 |
EI | 0.009 |
Respiratory | 0.565 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.733377 |