Chemoinformaics analysis of 1,4-DIMETHOXY-2-METHYLBENZENE
Molecular Weight | 152.193 | nRot | 2 |
Heavy Atom Molecular Weight | 140.097 | nRig | 30 |
Exact Molecular Weight | 152.084 | nRing | 1 |
Solubility: LogS | -4.606 | nHRing | 0 |
Solubility: LogP | 5.211 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 24.6355 |
nHD | 0 | BPOL | 15.5105 |
QED | 0.354 |
Synth | 6.28 |
Natural Product Likeliness | 3.429 |
NR-PPAR-gamma | 0.979 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.767 |
Pgp-sub | 0.001 |
HIA | 0.014 |
CACO-2 | -4.949 |
MDCK | 0.0000181 |
BBB | 0.956 |
PPB | 0.94253 |
VDSS | 1.663 |
FU | 0.0433291 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.179 |
CYP2c19-inh | 0.035 |
CYP2c19-sub | 0.946 |
CYP2c9-inh | 0.123 |
CYP2c9-sub | 0.479 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.632 |
CYP3a4-inh | 0.241 |
CYP3a4-sub | 0.474 |
CL | 14.335 |
T12 | 0.01 |
hERG | 0.003 |
Ames | 0.03 |
ROA | 0.311 |
SkinSen | 0.015 |
Carcinogencity | 0.055 |
EI | 0.079 |
Respiratory | 0.969 |
NR-Aromatase | 0.779 |
Antiviral | No |
Prediction | 0.909522 |