Chemoinformaics analysis of Phenol, 2,4-bis(1,1-dimethylethyl)-6-(1-phenylethyl)-
Molecular Weight | 310.481 | nRot | 2 |
Heavy Atom Molecular Weight | 280.241 | nRig | 12 |
Exact Molecular Weight | 310.23 | nRing | 2 |
Solubility: LogS | -5.578 | nHRing | 0 |
Solubility: LogP | 6.44 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 1 | No. of Arom Bond | 12 |
nHA | 1 | APOL | 57.5458 |
nHD | 1 | BPOL | 30.0962 |
QED | 0.706 |
Synth | 2.666 |
Natural Product Likeliness | -0.035 |
NR-PPAR-gamma | 0.949 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.882 |
Pgp-sub | 0.009 |
HIA | 0.429 |
CACO-2 | -5.52 |
MDCK | 0.00000689 |
BBB | 0.153 |
PPB | 1.00566 |
VDSS | 4.814 |
FU | 0.0199873 |
CYP1A2-inh | 0.509 |
CYP1A2-sub | 0.948 |
CYP2c19-inh | 0.869 |
CYP2c19-sub | 0.88 |
CYP2c9-inh | 0.77 |
CYP2c9-sub | 0.937 |
CYP2d6-inh | 0.611 |
CYP2d6-sub | 0.302 |
CYP3a4-inh | 0.623 |
CYP3a4-sub | 0.902 |
CL | 3.293 |
T12 | 0.079 |
hERG | 0.018 |
Ames | 0.006 |
ROA | 0.367 |
SkinSen | 0.513 |
Carcinogencity | 0.02 |
EI | 0.904 |
Respiratory | 0.192 |
NR-Aromatase | 0.34 |
Antiviral | No |
Prediction | 0.831481 |