Chemoinformaics analysis of mukoeic acid
Molecular Weight | 227.219 | nRot | 1 |
Heavy Atom Molecular Weight | 218.147 | nRig | 16 |
Exact Molecular Weight | 227.058 | nRing | 3 |
Solubility: LogS | -3.521 | nHRing | 1 |
Solubility: LogP | 3.297 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 3 | No. of Arom Bond | 15 |
nHA | 2 | APOL | 31.2171 |
nHD | 3 | BPOL | 10.4669 |
QED | 0.598 |
Synth | 2.036 |
Natural Product Likeliness | 0.764 |
NR-PPAR-gamma | 0.163 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.146 |
CACO-2 | -5.057 |
MDCK | 0.00000638 |
BBB | 0.171 |
PPB | 0.852295 |
VDSS | 0.581 |
FU | 0.0734254 |
CYP1A2-inh | 0.652 |
CYP1A2-sub | 0.17 |
CYP2c19-inh | 0.073 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.348 |
CYP2c9-sub | 0.111 |
CYP2d6-inh | 0.527 |
CYP2d6-sub | 0.106 |
CYP3a4-inh | 0.071 |
CYP3a4-sub | 0.052 |
CL | 2.235 |
T12 | 0.892 |
hERG | 0.016 |
Ames | 0.021 |
ROA | 0.03 |
SkinSen | 0.738 |
Carcinogencity | 0.054 |
EI | 0.966 |
Respiratory | 0.964 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.688192 |