Chemoinformaics analysis of Milldurone
Molecular Weight | 356.33 | nRot | 4 |
Heavy Atom Molecular Weight | 340.202 | nRig | 22 |
Exact Molecular Weight | 356.09 | nRing | 4 |
Solubility: LogS | -5.265 | nHRing | 2 |
Solubility: LogP | 3.018 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 48.0127 |
nHD | 0 | BPOL | 27.3353 |
QED | 0.71 |
Synth | 2.356 |
Natural Product Likeliness | 0.705 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.667 |
Pgp-sub | 0.014 |
HIA | 0.002 |
CACO-2 | -4.923 |
MDCK | 0.0000728 |
BBB | 0.151 |
PPB | 0.818259 |
VDSS | 0.562 |
FU | 0.104715 |
CYP1A2-inh | 0.747 |
CYP1A2-sub | 0.951 |
CYP2c19-inh | 0.946 |
CYP2c19-sub | 0.384 |
CYP2c9-inh | 0.672 |
CYP2c9-sub | 0.923 |
CYP2d6-inh | 0.82 |
CYP2d6-sub | 0.933 |
CYP3a4-inh | 0.95 |
CYP3a4-sub | 0.364 |
CL | 9.085 |
T12 | 0.388 |
hERG | 0.063 |
Ames | 0.099 |
ROA | 0.112 |
SkinSen | 0.31 |
Carcinogencity | 0.794 |
EI | 0.055 |
Respiratory | 0.609 |
NR-Aromatase | 0.645 |
Antiviral | Yes |
Prediction | 0.799575 |