Chemoinformaics analysis of micropyrone
Molecular Weight | 252.31 | nRot | 4 |
Heavy Atom Molecular Weight | 232.15 | nRig | 8 |
Exact Molecular Weight | 252.136 | nRing | 1 |
Solubility: LogS | -1.875 | nHRing | 1 |
Solubility: LogP | 2.19 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | 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 | 39.9239 |
nHD | 1 | BPOL | 23.5361 |
QED | 0.894 |
Synth | 3.769 |
Natural Product Likeliness | 1.23 |
NR-PPAR-gamma | 0.667 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.018 |
HIA | 0.009 |
CACO-2 | -4.58 |
MDCK | 0.0000226 |
BBB | 0.602 |
PPB | 0.963357 |
VDSS | 0.897 |
FU | 0.0395151 |
CYP1A2-inh | 0.266 |
CYP1A2-sub | 0.946 |
CYP2c19-inh | 0.171 |
CYP2c19-sub | 0.876 |
CYP2c9-inh | 0.262 |
CYP2c9-sub | 0.821 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.305 |
CYP3a4-inh | 0.149 |
CYP3a4-sub | 0.481 |
CL | 4.844 |
T12 | 0.632 |
hERG | 0.016 |
Ames | 0.009 |
ROA | 0.81 |
SkinSen | 0.477 |
Carcinogencity | 0.147 |
EI | 0.228 |
Respiratory | 0.395 |
NR-Aromatase | 0.512 |
Antiviral | Yes |
Prediction | 0.670831 |