Chemoinformaics analysis of Valafolone
Molecular Weight | 400.427 | nRot | 8 |
Heavy Atom Molecular Weight | 376.235 | nRig | 15 |
Exact Molecular Weight | 400.152 | nRing | 2 |
Solubility: LogS | -5 | nHRing | 0 |
Solubility: LogP | 3.998 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | 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 | 58.357 |
nHD | 2 | BPOL | 31.021 |
QED | 0.299 |
Synth | 2.65 |
Natural Product Likeliness | 0.946 |
NR-PPAR-gamma | 0.927 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0.002 |
HIA | 0.019 |
CACO-2 | -4.742 |
MDCK | 0.000014 |
BBB | 0.027 |
PPB | 0.995167 |
VDSS | 0.343 |
FU | 0.0179139 |
CYP1A2-inh | 0.868 |
CYP1A2-sub | 0.347 |
CYP2c19-inh | 0.861 |
CYP2c19-sub | 0.28 |
CYP2c9-inh | 0.934 |
CYP2c9-sub | 0.961 |
CYP2d6-inh | 0.543 |
CYP2d6-sub | 0.304 |
CYP3a4-inh | 0.537 |
CYP3a4-sub | 0.224 |
CL | 3.475 |
T12 | 0.718 |
hERG | 0.027 |
Ames | 0.024 |
ROA | 0.851 |
SkinSen | 0.921 |
Carcinogencity | 0.545 |
EI | 0.936 |
Respiratory | 0.234 |
NR-Aromatase | 0.841 |
Antiviral | Yes |
Prediction | 0.540893 |