Chemoinformaics analysis of 3,4-Dimethoxytoluene
Molecular Weight | 152.193 | nRot | 2 |
Heavy Atom Molecular Weight | 140.097 | nRig | 14 |
Exact Molecular Weight | 152.084 | nRing | 1 |
Solubility: LogS | -5.653 | nHRing | 0 |
Solubility: LogP | 4.245 | 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 | 0.714 |
Synth | 3.019 |
Natural Product Likeliness | -0.196 |
NR-PPAR-gamma | 0.432 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.966 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.716 |
MDCK | 0.0000305 |
BBB | 0.109 |
PPB | 0.90773 |
VDSS | 1.444 |
FU | 0.0409103 |
CYP1A2-inh | 0.242 |
CYP1A2-sub | 0.422 |
CYP2c19-inh | 0.758 |
CYP2c19-sub | 0.094 |
CYP2c9-inh | 0.495 |
CYP2c9-sub | 0.959 |
CYP2d6-inh | 0.124 |
CYP2d6-sub | 0.055 |
CYP3a4-inh | 0.203 |
CYP3a4-sub | 0.124 |
CL | 2.936 |
T12 | 0.123 |
hERG | 0.004 |
Ames | 0.012 |
ROA | 0.993 |
SkinSen | 0.448 |
Carcinogencity | 0.658 |
EI | 0.979 |
Respiratory | 0.996 |
NR-Aromatase | 0.492 |
Antiviral | No |
Prediction | 0.907522 |