Chemoinformaics analysis of 1-Peroxyferolide
Molecular Weight | 338.356 | nRot | 2 |
Heavy Atom Molecular Weight | 316.18 | nRig | 20 |
Exact Molecular Weight | 338.137 | nRing | 3 |
Solubility: LogS | -2.247 | nHRing | 2 |
Solubility: LogP | 0.734 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 17 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 48.6734 |
nHD | 1 | BPOL | 29.0146 |
QED | 0.205 |
Synth | 5.285 |
Natural Product Likeliness | 3.99 |
NR-PPAR-gamma | 0.517 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.346 |
CACO-2 | -5.128 |
MDCK | 0.000078 |
BBB | 0.107 |
PPB | 0.55888 |
VDSS | 1.266 |
FU | 0.449181 |
CYP1A2-inh | 0.054 |
CYP1A2-sub | 0.074 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.153 |
CYP2c9-inh | 0.05 |
CYP2c9-sub | 0.071 |
CYP2d6-inh | 0.282 |
CYP2d6-sub | 0.176 |
CYP3a4-inh | 0.135 |
CYP3a4-sub | 0.225 |
CL | 2.865 |
T12 | 0.773 |
hERG | 0.045 |
Ames | 0.87 |
ROA | 0.362 |
SkinSen | 0.61 |
Carcinogencity | 0.55 |
EI | 0.214 |
Respiratory | 0.963 |
NR-Aromatase | 0.892 |
Antiviral | Yes |
Prediction | 0.866089 |