Chemoinformaics analysis of (3,4-DIMETHOXYPHENYL)METHYL ACETATE
Molecular Weight | 210.229 | nRot | 4 |
Heavy Atom Molecular Weight | 196.117 | nRig | 7 |
Exact Molecular Weight | 210.089 | nRing | 1 |
Solubility: LogS | -1.779 | nHRing | 0 |
Solubility: LogP | 1.744 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | 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 | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 30.9131 |
nHD | 0 | BPOL | 20.1209 |
QED | 0.595 |
Synth | 1.808 |
Natural Product Likeliness | -0.565 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.822 |
HIA | 0.019 |
CACO-2 | -4.351 |
MDCK | 0.0000229 |
BBB | 0.985 |
PPB | 0.658516 |
VDSS | 1.483 |
FU | 0.380113 |
CYP1A2-inh | 0.958 |
CYP1A2-sub | 0.49 |
CYP2c19-inh | 0.316 |
CYP2c19-sub | 0.589 |
CYP2c9-inh | 0.095 |
CYP2c9-sub | 0.385 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.724 |
CYP3a4-inh | 0.051 |
CYP3a4-sub | 0.254 |
CL | 7.803 |
T12 | 0.687 |
hERG | 0.137 |
Ames | 0.886 |
ROA | 0.112 |
SkinSen | 0.391 |
Carcinogencity | 0.852 |
EI | 0.996 |
Respiratory | 0.984 |
NR-Aromatase | 0.022 |
Antiviral | No |
Prediction | 0.695568 |