Chemoinformaics analysis of (4-hydroxy-3-methoxy-phenyl) Acetate
Molecular Weight | 182.175 | nRot | 2 |
Heavy Atom Molecular Weight | 172.095 | nRig | 7 |
Exact Molecular Weight | 182.058 | nRing | 1 |
Solubility: LogS | -1.231 | nHRing | 0 |
Solubility: LogP | 0.959 | 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 | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | 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 | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 24.9059 |
nHD | 1 | BPOL | 14.3721 |
QED | 0.553 |
Synth | 1.727 |
Natural Product Likeliness | 0.742 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.01 |
CACO-2 | -4.574 |
MDCK | 0.0000276 |
BBB | 0.408 |
PPB | 0.634974 |
VDSS | 0.729 |
FU | 0.480763 |
CYP1A2-inh | 0.726 |
CYP1A2-sub | 0.711 |
CYP2c19-inh | 0.25 |
CYP2c19-sub | 0.408 |
CYP2c9-inh | 0.112 |
CYP2c9-sub | 0.876 |
CYP2d6-inh | 0.073 |
CYP2d6-sub | 0.811 |
CYP3a4-inh | 0.076 |
CYP3a4-sub | 0.264 |
CL | 8.996 |
T12 | 0.893 |
hERG | 0.009 |
Ames | 0.148 |
ROA | 0.51 |
SkinSen | 0.682 |
Carcinogencity | 0.783 |
EI | 0.988 |
Respiratory | 0.455 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.88169 |