Chemoinformaics analysis of 4-(1,1-dimethylethyl)-p-tert-butylphenol
Molecular Weight | 150.221 | nRot | 0 |
Heavy Atom Molecular Weight | 136.109 | nRig | 6 |
Exact Molecular Weight | 150.104 | nRing | 1 |
Solubility: LogS | -2.845 | nHRing | 0 |
Solubility: LogP | 3.384 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 26.8371 |
nHD | 1 | BPOL | 14.0449 |
QED | 0.603 |
Synth | 1.565 |
Natural Product Likeliness | -0.24 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.018 |
Pgp-sub | 0.01 |
HIA | 0.006 |
CACO-2 | -4.52 |
MDCK | 0.0000217 |
BBB | 0.417 |
PPB | 0.918655 |
VDSS | 3.031 |
FU | 0.130756 |
CYP1A2-inh | 0.955 |
CYP1A2-sub | 0.89 |
CYP2c19-inh | 0.856 |
CYP2c19-sub | 0.606 |
CYP2c9-inh | 0.57 |
CYP2c9-sub | 0.925 |
CYP2d6-inh | 0.738 |
CYP2d6-sub | 0.8 |
CYP3a4-inh | 0.096 |
CYP3a4-sub | 0.52 |
CL | 11.661 |
T12 | 0.728 |
hERG | 0.025 |
Ames | 0.008 |
ROA | 0.439 |
SkinSen | 0.752 |
Carcinogencity | 0.11 |
EI | 0.991 |
Respiratory | 0.31 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.888641 |