Chemoinformaics analysis of METHYL 2-HYDROXY-5-(4-HYDROXY-3-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 | -3.877 | nHRing | 0 |
Solubility: LogP | 4.183 | 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 | 2.014 |
Natural Product Likeliness | -0.041 |
NR-PPAR-gamma | 0.029 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0 |
HIA | 0.025 |
CACO-2 | -4.751 |
MDCK | 0.0000394 |
BBB | 0.501 |
PPB | 0.986538 |
VDSS | 0.459 |
FU | 0.0371409 |
CYP1A2-inh | 0.949 |
CYP1A2-sub | 0.808 |
CYP2c19-inh | 0.95 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.858 |
CYP2c9-sub | 0.941 |
CYP2d6-inh | 0.658 |
CYP2d6-sub | 0.71 |
CYP3a4-inh | 0.609 |
CYP3a4-sub | 0.163 |
CL | 12.923 |
T12 | 0.875 |
hERG | 0.025 |
Ames | 0.138 |
ROA | 0.048 |
SkinSen | 0.369 |
Carcinogencity | 0.886 |
EI | 0.898 |
Respiratory | 0.089 |
NR-Aromatase | 0.663 |
Antiviral | Yes |
Prediction | 0.718152 |