Chemoinformaics analysis of Methyl 4-hydroxy-3,5-dimethoxybenzoate
Molecular Weight | 212.201 | nRot | 3 |
Heavy Atom Molecular Weight | 200.105 | nRig | 7 |
Exact Molecular Weight | 212.068 | nRing | 1 |
Solubility: LogS | -3.056 | nHRing | 0 |
Solubility: LogP | 1.644 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | 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 | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 28.7115 |
nHD | 1 | BPOL | 18.1145 |
QED | 0.762 |
Synth | 1.728 |
Natural Product Likeliness | 0.321 |
NR-PPAR-gamma | 0.075 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -4.656 |
MDCK | 0.0000271 |
BBB | 0.8 |
PPB | 0.773714 |
VDSS | 0.546 |
FU | 0.181814 |
CYP1A2-inh | 0.905 |
CYP1A2-sub | 0.955 |
CYP2c19-inh | 0.191 |
CYP2c19-sub | 0.809 |
CYP2c9-inh | 0.105 |
CYP2c9-sub | 0.773 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.734 |
CYP3a4-inh | 0.059 |
CYP3a4-sub | 0.282 |
CL | 11.062 |
T12 | 0.931 |
hERG | 0.03 |
Ames | 0.014 |
ROA | 0.011 |
SkinSen | 0.418 |
Carcinogencity | 0.024 |
EI | 0.96 |
Respiratory | 0.095 |
NR-Aromatase | 0.47 |
Antiviral | No |
Prediction | 0.873199 |