Chemoinformaics analysis of Epoxycerberidol
Molecular Weight | 188.223 | nRot | 4 |
Heavy Atom Molecular Weight | 172.095 | nRig | 13 |
Exact Molecular Weight | 188.105 | nRing | 2 |
Solubility: LogS | -1.638 | nHRing | 1 |
Solubility: LogP | -0.055 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 9 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 28.9067 |
nHD | 3 | BPOL | 17.7873 |
QED | 0.527 |
Synth | 3.552 |
Natural Product Likeliness | 1.781 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.726 |
CACO-2 | -5.285 |
MDCK | 0.000237244 |
BBB | 0.729 |
PPB | 0.703942 |
VDSS | 0.566 |
FU | 0.245696 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.127 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.722 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.472 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.703 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.094 |
CL | 3.481 |
T12 | 0.629 |
hERG | 0.02 |
Ames | 0.345 |
ROA | 0.058 |
SkinSen | 0.045 |
Carcinogencity | 0.757 |
EI | 0.01 |
Respiratory | 0.04 |
NR-Aromatase | 0.037 |
Antiviral | No |
Prediction | 0.895587 |