Chemoinformaics analysis of 7-OXOFRIEDELIN
Molecular Weight | 440.712 | nRot | 0 |
Heavy Atom Molecular Weight | 392.328 | nRig | 28 |
Exact Molecular Weight | 440.365 | nRing | 5 |
Solubility: LogS | -6.53 | nHRing | 0 |
Solubility: LogP | 6.532 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 83.7101 |
nHD | 0 | BPOL | 49.8899 |
QED | 0.388 |
Synth | 4.93 |
Natural Product Likeliness | 2.692 |
NR-PPAR-gamma | 0.043 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.346 |
Pgp-sub | 0 |
HIA | 0.239 |
CACO-2 | -5.212 |
MDCK | 0.00000689 |
BBB | 0.96 |
PPB | 0.969578 |
VDSS | 1.45 |
FU | 0.0270748 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.634 |
CYP2c19-inh | 0.044 |
CYP2c19-sub | 0.959 |
CYP2c9-inh | 0.1 |
CYP2c9-sub | 0.281 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.673 |
CYP3a4-inh | 0.257 |
CYP3a4-sub | 0.376 |
CL | 19.757 |
T12 | 0.059 |
hERG | 0.008 |
Ames | 0.035 |
ROA | 0.888 |
SkinSen | 0.067 |
Carcinogencity | 0.008 |
EI | 0.368 |
Respiratory | 0.927 |
NR-Aromatase | 0.886 |
Antiviral | No |
Prediction | 0.770349 |