Chemoinformaics analysis of Phenol, 2,4-bis(1,1-dimethylethyl)
Molecular Weight | 374.546 | nRot | 3 |
Heavy Atom Molecular Weight | 344.306 | nRig | 14 |
Exact Molecular Weight | 374.192 | nRing | 2 |
Solubility: LogS | -5.346 | nHRing | 0 |
Solubility: LogP | 5.269 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | 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 | 3 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 62.0498 |
nHD | 1 | BPOL | 36.7522 |
QED | 0.824 |
Synth | 2.261 |
Natural Product Likeliness | -0.439 |
NR-PPAR-gamma | 0.157 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.903 |
Pgp-sub | 0.04 |
HIA | 0.628 |
CACO-2 | -5.545 |
MDCK | 0.0000188 |
BBB | 0.245 |
PPB | 1.00161 |
VDSS | 0.836 |
FU | 0.0201508 |
CYP1A2-inh | 0.243 |
CYP1A2-sub | 0.925 |
CYP2c19-inh | 0.861 |
CYP2c19-sub | 0.781 |
CYP2c9-inh | 0.777 |
CYP2c9-sub | 0.77 |
CYP2d6-inh | 0.699 |
CYP2d6-sub | 0.415 |
CYP3a4-inh | 0.583 |
CYP3a4-sub | 0.916 |
CL | 0.894 |
T12 | 0.086 |
hERG | 0.164 |
Ames | 0.008 |
ROA | 0.202 |
SkinSen | 0.059 |
Carcinogencity | 0.037 |
EI | 0.086 |
Respiratory | 0.032 |
NR-Aromatase | 0.026 |
Antiviral | No |
Prediction | 0.706259 |