Chemoinformaics analysis of 2,3-Dimethoxy-5-(prop-2-en-1-yl)phenol
Molecular Weight | 194.23 | nRot | 4 |
Heavy Atom Molecular Weight | 180.118 | nRig | 7 |
Exact Molecular Weight | 194.094 | nRing | 1 |
Solubility: LogS | -2.268 | nHRing | 0 |
Solubility: LogP | 2.289 | 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 | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | 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 | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 30.1111 |
nHD | 1 | BPOL | 17.5169 |
QED | 0.746 |
Synth | 2.234 |
Natural Product Likeliness | 1.381 |
NR-PPAR-gamma | 0.024 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.492 |
MDCK | 0.0000219 |
BBB | 0.146 |
PPB | 0.902858 |
VDSS | 0.88 |
FU | 0.0469264 |
CYP1A2-inh | 0.947 |
CYP1A2-sub | 0.925 |
CYP2c19-inh | 0.401 |
CYP2c19-sub | 0.806 |
CYP2c9-inh | 0.156 |
CYP2c9-sub | 0.836 |
CYP2d6-inh | 0.623 |
CYP2d6-sub | 0.902 |
CYP3a4-inh | 0.421 |
CYP3a4-sub | 0.5 |
CL | 13.175 |
T12 | 0.878 |
hERG | 0.024 |
Ames | 0.022 |
ROA | 0.067 |
SkinSen | 0.923 |
Carcinogencity | 0.568 |
EI | 0.945 |
Respiratory | 0.451 |
NR-Aromatase | 0.061 |
Antiviral | No |
Prediction | 0.708635 |