Chemoinformaics analysis of Puboestrene
Molecular Weight | 312.409 | nRot | 1 |
Heavy Atom Molecular Weight | 288.217 | nRig | 22 |
Exact Molecular Weight | 312.173 | nRing | 4 |
Solubility: LogS | -5.375 | nHRing | 0 |
Solubility: LogP | 3.471 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 51.809 |
nHD | 0 | BPOL | 27.549 |
QED | 0.58 |
Synth | 3.482 |
Natural Product Likeliness | 1.627 |
NR-PPAR-gamma | 0.025 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.966 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.888 |
MDCK | 0.0000205 |
BBB | 0.46 |
PPB | 0.948169 |
VDSS | 0.959 |
FU | 0.0347115 |
CYP1A2-inh | 0.336 |
CYP1A2-sub | 0.837 |
CYP2c19-inh | 0.31 |
CYP2c19-sub | 0.929 |
CYP2c9-inh | 0.334 |
CYP2c9-sub | 0.924 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.873 |
CYP3a4-inh | 0.141 |
CYP3a4-sub | 0.619 |
CL | 6.391 |
T12 | 0.397 |
hERG | 0.051 |
Ames | 0.076 |
ROA | 0.11 |
SkinSen | 0.125 |
Carcinogencity | 0.638 |
EI | 0.018 |
Respiratory | 0.457 |
NR-Aromatase | 0.093 |
Antiviral | No |
Prediction | 0.750958 |