Chemoinformaics analysis of 2,4-bis (1,1-dimethylethyl)
Molecular Weight | 368.666 | nRot | 5 |
Heavy Atom Molecular Weight | 332.378 | nRig | 6 |
Exact Molecular Weight | 368.22 | nRing | 1 |
Solubility: LogS | -6.934 | nHRing | 0 |
Solubility: LogP | 5.955 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 69.2005 |
nHD | 1 | BPOL | 70.4675 |
QED | 0.653 |
Synth | 2.655 |
Natural Product Likeliness | 0.105 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.033 |
Pgp-sub | 0.005 |
HIA | 0.921 |
CACO-2 | -4.988 |
MDCK | 0.0000104 |
BBB | 0.011 |
PPB | 1.03149 |
VDSS | 5.669 |
FU | 0.00620871 |
CYP1A2-inh | 0.69 |
CYP1A2-sub | 0.961 |
CYP2c19-inh | 0.833 |
CYP2c19-sub | 0.924 |
CYP2c9-inh | 0.696 |
CYP2c9-sub | 0.918 |
CYP2d6-inh | 0.356 |
CYP2d6-sub | 0.922 |
CYP3a4-inh | 0.706 |
CYP3a4-sub | 0.558 |
CL | 3.804 |
T12 | 0.768 |
hERG | 0.014 |
Ames | 0.023 |
ROA | 0.042 |
SkinSen | 0.04 |
Carcinogencity | 0.021 |
EI | 0.987 |
Respiratory | 0.461 |
NR-Aromatase | 0.374 |
Antiviral | Yes |
Prediction | 0.651605 |