Chemoinformaics analysis of Urodiolenone
Molecular Weight | 252.354 | nRot | 2 |
Heavy Atom Molecular Weight | 228.162 | nRig | 12 |
Exact Molecular Weight | 252.173 | nRing | 2 |
Solubility: LogS | -2.783 | nHRing | 0 |
Solubility: LogP | 1.858 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 43.459 |
nHD | 2 | BPOL | 24.945 |
QED | 0.791 |
Synth | 4.2 |
Natural Product Likeliness | 2.666 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.248 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.587 |
MDCK | 0.0000132 |
BBB | 0.414 |
PPB | 0.870784 |
VDSS | 0.546 |
FU | 0.16144 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.446 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.856 |
CYP2c9-inh | 0.041 |
CYP2c9-sub | 0.24 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.141 |
CYP3a4-inh | 0.058 |
CYP3a4-sub | 0.556 |
CL | 6.895 |
T12 | 0.821 |
hERG | 0.024 |
Ames | 0.043 |
ROA | 0.05 |
SkinSen | 0.874 |
Carcinogencity | 0.785 |
EI | 0.519 |
Respiratory | 0.402 |
NR-Aromatase | 0.758 |
Antiviral | Yes |
Prediction | 0.884649 |