Chemoinformaics analysis of Phenol,4-methoxy-2,3,6-trimethyl
Molecular Weight | 444.744 | nRot | 15 |
Heavy Atom Molecular Weight | 392.328 | nRig | 7 |
Exact Molecular Weight | 444.397 | nRing | 1 |
Solubility: LogS | -6.338 | nHRing | 0 |
Solubility: LogP | 10.217 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | 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 | 86.3772 |
nHD | 1 | BPOL | 53.9028 |
QED | 0.273 |
Synth | 3.563 |
Natural Product Likeliness | 1.326 |
NR-PPAR-gamma | 0.027 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.103 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.71 |
MDCK | 0.00000846 |
BBB | 0.679 |
PPB | 1.00084 |
VDSS | 9 |
FU | 0.0173826 |
CYP1A2-inh | 0.087 |
CYP1A2-sub | 0.202 |
CYP2c19-inh | 0.284 |
CYP2c19-sub | 0.878 |
CYP2c9-inh | 0.22 |
CYP2c9-sub | 0.978 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.369 |
CYP3a4-inh | 0.264 |
CYP3a4-sub | 0.131 |
CL | 8.563 |
T12 | 0.019 |
hERG | 0.009 |
Ames | 0.015 |
ROA | 0.039 |
SkinSen | 0.958 |
Carcinogencity | 0.03 |
EI | 0.724 |
Respiratory | 0.041 |
NR-Aromatase | 0.616 |
Antiviral | Yes |
Prediction | 0.672693 |