Chemoinformaics analysis of mesuanic acid
Molecular Weight | 562.747 | nRot | 11 |
Heavy Atom Molecular Weight | 516.379 | nRig | 23 |
Exact Molecular Weight | 562.329 | nRing | 3 |
Solubility: LogS | -4.783 | nHRing | 1 |
Solubility: LogP | 6.768 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 87 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 35 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 93.9345 |
nHD | 2 | BPOL | 50.4875 |
QED | 0.171 |
Synth | 4.907 |
Natural Product Likeliness | 1.524 |
NR-PPAR-gamma | 0.963 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.028 |
Pgp-sub | 0.005 |
HIA | 0.008 |
CACO-2 | -5.154 |
MDCK | 0.0000256 |
BBB | 0.011 |
PPB | 0.99202 |
VDSS | 1.867 |
FU | 0.00873869 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.118 |
CYP2c19-inh | 0.422 |
CYP2c19-sub | 0.929 |
CYP2c9-inh | 0.945 |
CYP2c9-sub | 0.979 |
CYP2d6-inh | 0.281 |
CYP2d6-sub | 0.032 |
CYP3a4-inh | 0.683 |
CYP3a4-sub | 0.612 |
CL | 9.001 |
T12 | 0.04 |
hERG | 0.002 |
Ames | 0.006 |
ROA | 0.936 |
SkinSen | 0.035 |
Carcinogencity | 0.23 |
EI | 0.013 |
Respiratory | 0.56 |
NR-Aromatase | 0.255 |
Antiviral | Yes |
Prediction | 0.833142 |