Chemoinformaics analysis of 2,4-Di-tert-butylphenol
Molecular Weight | 206.329 | nRot | 0 |
Heavy Atom Molecular Weight | 184.153 | nRig | 6 |
Exact Molecular Weight | 206.167 | nRing | 1 |
Solubility: LogS | -4.599 | nHRing | 0 |
Solubility: LogP | 4.832 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | 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 | 38.8514 |
nHD | 1 | BPOL | 22.0706 |
QED | 0.68 |
Synth | 2.015 |
Natural Product Likeliness | -0.064 |
NR-PPAR-gamma | 0.066 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.585 |
Pgp-sub | 0.007 |
HIA | 0.727 |
CACO-2 | -5.048 |
MDCK | 0.0000107 |
BBB | 0.294 |
PPB | 0.984337 |
VDSS | 4.896 |
FU | 0.0495354 |
CYP1A2-inh | 0.907 |
CYP1A2-sub | 0.935 |
CYP2c19-inh | 0.77 |
CYP2c19-sub | 0.779 |
CYP2c9-inh | 0.633 |
CYP2c9-sub | 0.872 |
CYP2d6-inh | 0.885 |
CYP2d6-sub | 0.864 |
CYP3a4-inh | 0.429 |
CYP3a4-sub | 0.669 |
CL | 6.3 |
T12 | 0.324 |
hERG | 0.011 |
Ames | 0.009 |
ROA | 0.146 |
SkinSen | 0.739 |
Carcinogencity | 0.034 |
EI | 0.986 |
Respiratory | 0.699 |
NR-Aromatase | 0.043 |
Antiviral | Yes |
Prediction | 0.777731 |