Chemoinformaics analysis of METHYL 4-HYDROXY-3-(2-HYDROXY-5-METHOXYCARBONYLPHENOXY)BENZOATE
Molecular Weight | 318.281 | nRot | 4 |
Heavy Atom Molecular Weight | 304.169 | nRig | 14 |
Exact Molecular Weight | 318.074 | nRing | 2 |
Solubility: LogS | -4.056 | nHRing | 0 |
Solubility: LogP | 3.074 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | 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 | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 41.6691 |
nHD | 2 | BPOL | 20.9889 |
QED | 0.835 |
Synth | 2.013 |
Natural Product Likeliness | 0.218 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.049 |
Pgp-sub | 0.001 |
HIA | 0.023 |
CACO-2 | -4.732 |
MDCK | 0.0000293 |
BBB | 0.75 |
PPB | 0.988612 |
VDSS | 0.437 |
FU | 0.0358169 |
CYP1A2-inh | 0.959 |
CYP1A2-sub | 0.832 |
CYP2c19-inh | 0.894 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.791 |
CYP2c9-sub | 0.849 |
CYP2d6-inh | 0.586 |
CYP2d6-sub | 0.458 |
CYP3a4-inh | 0.592 |
CYP3a4-sub | 0.185 |
CL | 12.534 |
T12 | 0.942 |
hERG | 0.018 |
Ames | 0.012 |
ROA | 0.029 |
SkinSen | 0.398 |
Carcinogencity | 0.097 |
EI | 0.929 |
Respiratory | 0.164 |
NR-Aromatase | 0.582 |
Antiviral | Yes |
Prediction | 0.712183 |