Chemoinformaics analysis of 1-METHOXY-4-METHYL-2-PROPAN-2-YLBENZENE
Molecular Weight | 164.248 | nRot | 2 |
Heavy Atom Molecular Weight | 148.12 | nRig | 20 |
Exact Molecular Weight | 164.12 | nRing | 1 |
Solubility: LogS | -5.427 | nHRing | 0 |
Solubility: LogP | 5.023 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | 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 | 29.8407 |
nHD | 0 | BPOL | 17.7873 |
QED | 0.626 |
Synth | 4.304 |
Natural Product Likeliness | 2.146 |
NR-PPAR-gamma | 0.021 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.036 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.689 |
MDCK | 0.000022 |
BBB | 0.232 |
PPB | 0.982225 |
VDSS | 1.433 |
FU | 0.0281157 |
CYP1A2-inh | 0.189 |
CYP1A2-sub | 0.592 |
CYP2c19-inh | 0.129 |
CYP2c19-sub | 0.937 |
CYP2c9-inh | 0.272 |
CYP2c9-sub | 0.579 |
CYP2d6-inh | 0.04 |
CYP2d6-sub | 0.833 |
CYP3a4-inh | 0.316 |
CYP3a4-sub | 0.411 |
CL | 20.325 |
T12 | 0.067 |
hERG | 0.053 |
Ames | 0.021 |
ROA | 0.017 |
SkinSen | 0.924 |
Carcinogencity | 0.054 |
EI | 0.036 |
Respiratory | 0.704 |
NR-Aromatase | 0.107 |
Antiviral | No |
Prediction | 0.786482 |