Chemoinformaics analysis of 1(22),7(16)-diepoxy
Molecular Weight | 444.744 | nRot | 0 |
Heavy Atom Molecular Weight | 392.328 | nRig | 36 |
Exact Molecular Weight | 444.397 | nRing | 5 |
Solubility: LogS | -6.738 | nHRing | 2 |
Solubility: LogP | 9.305 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 2 |
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 | 86.3772 |
nHD | 0 | BPOL | 55.6388 |
QED | 0.348 |
Synth | 3.929 |
Natural Product Likeliness | 0.291 |
NR-PPAR-gamma | 0.751 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.003 |
CACO-2 | -5.057 |
MDCK | 0.0000116 |
BBB | 0.012 |
PPB | 0.975107 |
VDSS | 1.396 |
FU | 0.019065 |
CYP1A2-inh | 0.059 |
CYP1A2-sub | 0.471 |
CYP2c19-inh | 0.197 |
CYP2c19-sub | 0.927 |
CYP2c9-inh | 0.058 |
CYP2c9-sub | 0.797 |
CYP2d6-inh | 0.45 |
CYP2d6-sub | 0.206 |
CYP3a4-inh | 0.325 |
CYP3a4-sub | 0.446 |
CL | 11.133 |
T12 | 0.008 |
hERG | 0.945 |
Ames | 0.056 |
ROA | 0.197 |
SkinSen | 0.972 |
Carcinogencity | 0.103 |
EI | 0.5 |
Respiratory | 0.933 |
NR-Aromatase | 0.194 |
Antiviral | No |
Prediction | 0.66572 |