Chemoinformaics analysis of Oxidoselina-1,3,7(11)-trien-8-one
Molecular Weight | 232.323 | nRot | 0 |
Heavy Atom Molecular Weight | 212.163 | nRig | 15 |
Exact Molecular Weight | 232.146 | nRing | 3 |
Solubility: LogS | -2.992 | nHRing | 1 |
Solubility: LogP | 2.655 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 39.9899 |
nHD | 0 | BPOL | 22.6681 |
QED | 0.601 |
Synth | 5.155 |
Natural Product Likeliness | 2.459 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.497 |
Pgp-sub | 0.003 |
HIA | 0.014 |
CACO-2 | -4.71 |
MDCK | 0.0000334 |
BBB | 0.981 |
PPB | 0.743297 |
VDSS | 1.808 |
FU | 0.298071 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.654 |
CYP2c19-inh | 0.177 |
CYP2c19-sub | 0.89 |
CYP2c9-inh | 0.209 |
CYP2c9-sub | 0.07 |
CYP2d6-inh | 0.048 |
CYP2d6-sub | 0.186 |
CYP3a4-inh | 0.603 |
CYP3a4-sub | 0.877 |
CL | 8.752 |
T12 | 0.696 |
hERG | 0.016 |
Ames | 0.04 |
ROA | 0.895 |
SkinSen | 0.231 |
Carcinogencity | 0.955 |
EI | 0.038 |
Respiratory | 0.972 |
NR-Aromatase | 0.098 |
Antiviral | Yes |
Prediction | 0.85568 |