Chemoinformaics analysis of (E)-2-[(2S,5R)-5-ETHENYL-5-METHYLOXOLAN-2-YL]-6-HYDROPEROXY-6-METHYLHEPT-4-EN-3-ONE
Molecular Weight | 268.353 | nRot | 6 |
Heavy Atom Molecular Weight | 244.161 | nRig | 7 |
Exact Molecular Weight | 268.167 | nRing | 1 |
Solubility: LogS | -1.222 | nHRing | 1 |
Solubility: LogP | 1.084 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 44.261 |
nHD | 1 | BPOL | 26.681 |
QED | 0.661 |
Synth | 1.607 |
Natural Product Likeliness | 0.094 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.027 |
CACO-2 | -5.176 |
MDCK | 0.0000224 |
BBB | 0.814 |
PPB | 0.358487 |
VDSS | 0.245 |
FU | 0.570283 |
CYP1A2-inh | 0.06 |
CYP1A2-sub | 0.067 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.021 |
CYP2c9-sub | 0.06 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.138 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.09 |
CL | 5.474 |
T12 | 0.943 |
hERG | 0.056 |
Ames | 0.016 |
ROA | 0.092 |
SkinSen | 0.208 |
Carcinogencity | 0.019 |
EI | 0.992 |
Respiratory | 0.055 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.875918 |